N~2~-[(prop-2-en-1-yloxy)carbonyl]glutamamide 5408-49-1

Details:

【Name】
N~2~-[(prop-2-en-1-yloxy)carbonyl]glutamamide
【Iupac name】
prop-2-enyl N-(1,5-diamino-1,5-dioxopentan-2-yl)carbamate
【CAS Registry number】
5408-49-1
【Synonyms】
n2-[(prop-2-en-1-yloxy)carbonyl]glutamamide
5408-49-1
NSC10852
AC1Q5IWP
AC1L5CH0
AR-1K5108
NSC-10852
prop-2-enyl N-(1,5-diamino-1,5-dioxopentan-2-yl)carbamate
【Molecular Formula】
C9H15N3O4 (Products with the same molecular formula)
【Molecular Weight】
229.2331
【Inchi】
InChI=1/C9H15N3O4/c1-2-5-16-9(15)12-6(8(11)14)3-4-7(10)13/h2,6H,1,3-5H2,(H2,10,13)(H2,11,14)(H,12,15)
【Canonical SMILES】
C=CCOC(=O)NC(CCC(=O)N)C(=O)N
【MOL File】
5408-49-1.mol
Chemical and Physical Properties
【Density】
1.229g/cm3
【Boiling Point】
549.9°C at 760 mmHg
【Refractive Index】
1.511
【Flash Point】
286.4°C
【Computed Properties】
Molecular Weight:229.2331 [g/mol]
Molecular Formula:C9H15N3O4
XLogP3:-1
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:8
Tautomer Count:18
Exact Mass:229.106256
MonoIsotopic Mass:229.106256
Topological Polar Surface Area:125
Heavy Atom Count:16
Formal Charge:0
Complexity:291
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:3
Feature 3D Hydrophobe Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:0.8
CID Conformer Count:351