benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate

C21H27N3O4 — CID 131722058

IUPACbenzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
SMILESN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C21H27N3O4/c22-18(20(26)24-19(14-25)17-10-5-2-6-11-17)12-7-13-23-21(27)28-15-16-8-3-1-4-9-16/h1-6,8-11,18-19,25H,7,12-15,22H2,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKeyQHRZOHQNXPJCRW-OALUTQOASA-N
MW385.46 g/mol
LogP1.87
Rot. Bonds10

About benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate

benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate (PubChem CID 131722058) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
PubChem CID131722058
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namebenzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
SMILESN[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C21H27N3O4/c22-18(20(26)24-19(14-25)17-10-5-2-6-11-17)12-7-13-23-21(27)28-15-16-8-3-1-4-9-16/h1-6,8-11,18-19,25H,7,12-15,22H2,(H,23,27)(H,24,26)/t18-,19-/m0/s1
InChIKeyQHRZOHQNXPJCRW-OALUTQOASA-N
XLogP1.87
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722076
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenylpropanamide
CID 107863190
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate (CID 131722058) is benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate is N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate?
The InChIKey is QHRZOHQNXPJCRW-OALUTQOASA-N. The full InChI is InChI=1S/C21H27N3O4/c22-18(20(26)24-19(14-25)17-10-5-2-6-11-17)12-7-13-23-21(27)28-15-16-8-3-1-4-9-16/h1-6,8-11,18-19,25H,7,12-15,22H2,(H,23,27)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 131722058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).