benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C23H30N2O3 — CID 91609031

IUPACbenzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](CC(=O)N[C@H](C)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-3-4-15-21(25-23(27)28-17-19-11-7-5-8-12-19)16-22(26)24-18(2)20-13-9-6-10-14-20/h5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,26)(H,25,27)/t18-,21-/m1/s1
InChIKeyBEDDXDBRVYYRFW-WIYYLYMNSA-N
MW382.50 g/mol
LogP4.74
Rot. Bonds10

About benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 91609031) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID91609031
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namebenzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](CC(=O)N[C@H](C)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-3-4-15-21(25-23(27)28-17-19-11-7-5-8-12-19)16-22(26)24-18(2)20-13-9-6-10-14-20/h5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,26)(H,25,27)/t18-,21-/m1/s1
InChIKeyBEDDXDBRVYYRFW-WIYYLYMNSA-N
XLogP4.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
benzyl N-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamate
CID 71168695
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
butyl N-(1-phenylethyl)carbamate
CID 571821
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate;[(2S,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 158461908
[(2R,3S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-(phenylmethoxycarbonylamino)heptan-2-yl] benzoate
CID 58979651
benzyl N-[(2S)-1-[2-hydroxyethyl(propyl)amino]hexan-2-yl]carbamate
CID 59693746

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 91609031) is benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](CC(=O)N[C@H](C)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is BEDDXDBRVYYRFW-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-4-15-21(25-23(27)28-17-19-11-7-5-8-12-19)16-22(26)24-18(2)20-13-9-6-10-14-20/h5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,26)(H,25,27)/t18-,21-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 382.50 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 91609031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).