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

C21H24N2O4 — CID 71818995

IUPACmethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C21H24N2O4/c1-27-21(26)18(13-16-10-6-3-7-11-16)23-20(25)14-19(24)17(22)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14,22H2,1H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyUCNDAUWASSYIJG-MSOLQXFVSA-N
MW368.43 g/mol
LogP1.42
Rot. Bonds9

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

methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 71818995) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate
PubChem CID71818995
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C21H24N2O4/c1-27-21(26)18(13-16-10-6-3-7-11-16)23-20(25)14-19(24)17(22)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14,22H2,1H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyUCNDAUWASSYIJG-MSOLQXFVSA-N
XLogP1.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate (CID 71818995) is methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CC(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is UCNDAUWASSYIJG-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-27-21(26)18(13-16-10-6-3-7-11-16)23-20(25)14-19(24)17(22)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14,22H2,1H3,(H,23,25)/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 368.43 g/mol, XLogP of 1.42, 9 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]-3-phenylpropanoate is sourced from PubChem (CID 71818995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).