methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate

C20H22N2O4 — CID 71818997

IUPACmethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-26-20(25)19(15-10-6-3-7-11-15)22-18(24)13-17(23)16(21)12-14-8-4-2-5-9-14/h2-11,16,19H,12-13,21H2,1H3,(H,22,24)/t16-,19+/m1/s1
InChIKeySLUABCHXYGFOEE-APWZRJJASA-N
MW354.41 g/mol
LogP1.55
Rot. Bonds8

About methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate

methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate (PubChem CID 71818997) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate
PubChem CID71818997
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-26-20(25)19(15-10-6-3-7-11-15)22-18(24)13-17(23)16(21)12-14-8-4-2-5-9-14/h2-11,16,19H,12-13,21H2,1H3,(H,22,24)/t16-,19+/m1/s1
InChIKeySLUABCHXYGFOEE-APWZRJJASA-N
XLogP1.55
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dapt
CID 5311272
Npc171139
CID 9832120
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
tert-butyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644904
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetic acid
CID 23644906
(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
N-benzoyl-phenylalanine methyl ester
CID 569674
Antineoplaston AS2-1
CID 148137
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
(2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetic acid
CID 6481514

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate (CID 71818997) is methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate?
The InChIKey is SLUABCHXYGFOEE-APWZRJJASA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-20(25)19(15-10-6-3-7-11-15)22-18(24)13-17(23)16(21)12-14-8-4-2-5-9-14/h2-11,16,19H,12-13,21H2,1H3,(H,22,24)/t16-,19+/m1/s1.
What are the key properties of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate has a molecular weight of 354.41 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 71818997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).