benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate

C21H21N3O5 — CID 141117117

IUPACbenzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate
SMILESNC(=O)[C@H](CCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O5/c22-19(25)16(10-11-23-21(27)28-13-14-6-2-1-3-7-14)24-20(26)18-12-15-8-4-5-9-17(15)29-18/h1-9,12,16H,10-11,13H2,(H2,22,25)(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyZVKURQYFVFPTFT-INIZCTEOSA-N
MW395.42 g/mol
LogP2.33
Rot. Bonds8

About benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate

benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate (PubChem CID 141117117) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate
PubChem CID141117117
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namebenzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate
SMILESNC(=O)[C@H](CCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O5/c22-19(25)16(10-11-23-21(27)28-13-14-6-2-1-3-7-14)24-20(26)18-12-15-8-4-5-9-17(15)29-18/h1-9,12,16H,10-11,13H2,(H2,22,25)(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyZVKURQYFVFPTFT-INIZCTEOSA-N
XLogP2.33
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]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

sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride
CID 173183903
N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
CID 141117128
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
N-benzhydryl-1-benzofuran-2-carboxamide
CID 880613
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
N-[(3S)-5-hydroxy-3-phenylpentyl]-1-benzofuran-2-carboxamide
CID 99872827

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate (CID 141117117) is benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate is NC(=O)[C@H](CCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate?
The InChIKey is ZVKURQYFVFPTFT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O5/c22-19(25)16(10-11-23-21(27)28-13-14-6-2-1-3-7-14)24-20(26)18-12-15-8-4-5-9-17(15)29-18/h1-9,12,16H,10-11,13H2,(H2,22,25)(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate?
benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 141117117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).