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

C20H22N2O4 — CID 15296015

IUPACbenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-15(13-23)21-19(24)18(12-16-8-4-2-5-9-16)22-20(25)26-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1
InChIKeyIJJYXVOSNQSZOF-YJBOKZPZSA-N
MW354.41 g/mol
LogP2.23
Rot. Bonds8

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

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 15296015) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID15296015
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-15(13-23)21-19(24)18(12-16-8-4-2-5-9-16)22-20(25)26-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1
InChIKeyIJJYXVOSNQSZOF-YJBOKZPZSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 15296015) is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is IJJYXVOSNQSZOF-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(13-23)21-19(24)18(12-16-8-4-2-5-9-16)22-20(25)26-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15296015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).