benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate

C20H22N2O4 — CID 91056940

IUPACbenzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate
SMILESCC(=O)C(NC(=O)[C@H](C)N)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-13(21)19(24)22-18(14(2)23)16-10-6-7-11-17(16)20(25)26-12-15-8-4-3-5-9-15/h3-11,13,18H,12,21H2,1-2H3,(H,22,24)/t13-,18?/m0/s1
InChIKeyQUPJVJSVWQIFBX-FVRDMJKUSA-N
MW354.41 g/mol
LogP2.14
Rot. Bonds7

About benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate

benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate (PubChem CID 91056940) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate
PubChem CID91056940
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate
SMILESCC(=O)C(NC(=O)[C@H](C)N)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-13(21)19(24)22-18(14(2)23)16-10-6-7-11-17(16)20(25)26-12-15-8-4-3-5-9-15/h3-11,13,18H,12,21H2,1-2H3,(H,22,24)/t13-,18?/m0/s1
InChIKeyQUPJVJSVWQIFBX-FVRDMJKUSA-N
XLogP2.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
benzyl (2S)-2-aminopropanoate
CID 726858
(2S)-2-amino-N-(1-phenylmethoxypropan-2-yl)propanamide;hydrochloride
CID 119335271
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate
CID 70475710
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl 2-(1-hydroxypropan-2-ylamino)benzoate
CID 70188681
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate?
The IUPAC name of benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate (CID 91056940) is benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate.
What is the SMILES notation for benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate?
The canonical SMILES for benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate is CC(=O)C(NC(=O)[C@H](C)N)c1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate?
The InChIKey is QUPJVJSVWQIFBX-FVRDMJKUSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(21)19(24)22-18(14(2)23)16-10-6-7-11-17(16)20(25)26-12-15-8-4-3-5-9-15/h3-11,13,18H,12,21H2,1-2H3,(H,22,24)/t13-,18?/m0/s1.
What are the key properties of benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate?
benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate is sourced from PubChem (CID 91056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).