benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate

C14H16N4O3 — CID 167081038

IUPACbenzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate
SMILESN[C@H](CC(=O)n1ccnc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H16N4O3/c15-12(8-13(19)18-7-6-16-10-18)17-14(20)21-9-11-4-2-1-3-5-11/h1-7,10,12H,8-9,15H2,(H,17,20)/t12-/m0/s1
InChIKeyIYSNDWZRFIEEIJ-LBPRGKRZSA-N
MW288.31 g/mol
LogP1.12
Rot. Bonds5

About benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate

benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate (PubChem CID 167081038) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate
PubChem CID167081038
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namebenzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate
SMILESN[C@H](CC(=O)n1ccnc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H16N4O3/c15-12(8-13(19)18-7-6-16-10-18)17-14(20)21-9-11-4-2-1-3-5-11/h1-7,10,12H,8-9,15H2,(H,17,20)/t12-/m0/s1
InChIKeyIYSNDWZRFIEEIJ-LBPRGKRZSA-N
XLogP1.12
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(1-aminobutyl)carbamate
CID 3840640
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696699
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696724
2-phenylethyl imidazole-1-carboxylate
CID 15371420
methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
CID 135375250
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[1-(3-iodoimidazo[1,2-a]pyrazin-2-yl)ethyl]carbamate
CID 67432906
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate (CID 167081038) is benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate is N[C@H](CC(=O)n1ccnc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate?
The InChIKey is IYSNDWZRFIEEIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-12(8-13(19)18-7-6-16-10-18)17-14(20)21-9-11-4-2-1-3-5-11/h1-7,10,12H,8-9,15H2,(H,17,20)/t12-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate?
benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate has a molecular weight of 288.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate is sourced from PubChem (CID 167081038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).