(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid

C20H24N2O4 — CID 151145236

IUPAC(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid
SMILESCOc1cccc(CCNC(Cc2ccccc2)[C@H](N)C(=O)C(=O)O)c1
InChIInChI=1S/C20H24N2O4/c1-26-16-9-5-8-15(12-16)10-11-22-17(18(21)19(23)20(24)25)13-14-6-3-2-4-7-14/h2-9,12,17-18,22H,10-11,13,21H2,1H3,(H,24,25)/t17?,18-/m0/s1
InChIKeyMXBBJIJERIPGQM-ZVAWYAOSSA-N
MW356.42 g/mol
LogP1.42
Rot. Bonds10

About (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid

(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid (PubChem CID 151145236) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid
PubChem CID151145236
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid
SMILESCOc1cccc(CCNC(Cc2ccccc2)[C@H](N)C(=O)C(=O)O)c1
InChIInChI=1S/C20H24N2O4/c1-26-16-9-5-8-15(12-16)10-11-22-17(18(21)19(23)20(24)25)13-14-6-3-2-4-7-14/h2-9,12,17-18,22H,10-11,13,21H2,1H3,(H,24,25)/t17?,18-/m0/s1
InChIKeyMXBBJIJERIPGQM-ZVAWYAOSSA-N
XLogP1.42
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(3-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119949515
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 67333993
(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
N-[2-(3-methoxyphenyl)ethyl]-N'-phenyloxamide
CID 44892117
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720
2-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107846613
N-(2-methoxyethyl)-2-[2-(3-methoxyphenyl)ethylamino]propanamide
CID 107852150
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid (CID 151145236) is (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid is COc1cccc(CCNC(Cc2ccccc2)[C@H](N)C(=O)C(=O)O)c1.
What is the InChIKey of (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid?
The InChIKey is MXBBJIJERIPGQM-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-26-16-9-5-8-15(12-16)10-11-22-17(18(21)19(23)20(24)25)13-14-6-3-2-4-7-14/h2-9,12,17-18,22H,10-11,13,21H2,1H3,(H,24,25)/t17?,18-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid?
(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid has a molecular weight of 356.42 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 151145236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).