benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C23H29N3O4 — CID 90900664

IUPACbenzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H29N3O4/c1-3-16(2)20(26-23(29)30-15-18-12-8-5-9-13-18)22(28)25-19(21(24)27)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t16-,19-,20-/m0/s1
InChIKeyWXGXGPOWUHQDBK-VDGAXYAQSA-N
MW411.50 g/mol
LogP2.54
Rot. Bonds10

About benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90900664) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID90900664
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namebenzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H29N3O4/c1-3-16(2)20(26-23(29)30-15-18-12-8-5-9-13-18)22(28)25-19(21(24)27)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t16-,19-,20-/m0/s1
InChIKeyWXGXGPOWUHQDBK-VDGAXYAQSA-N
XLogP2.54
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 92642195
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 90900664) is benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is WXGXGPOWUHQDBK-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-16(2)20(26-23(29)30-15-18-12-8-5-9-13-18)22(28)25-19(21(24)27)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t16-,19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90900664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).