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

C14H20N2O4 — CID 67333993

IUPAC(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
SMILESCOc1cccc(CCN[C@@H](CCC(=O)O)C(N)=O)c1
InChIInChI=1S/C14H20N2O4/c1-20-11-4-2-3-10(9-11)7-8-16-12(14(15)19)5-6-13(17)18/h2-4,9,12,16H,5-8H2,1H3,(H2,15,19)(H,17,18)/t12-/m0/s1
InChIKeyIIBGYXLNVYQIHH-LBPRGKRZSA-N
MW280.32 g/mol
LogP0.55
Rot. Bonds9

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

(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 67333993) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
PubChem CID67333993
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
SMILESCOc1cccc(CCN[C@@H](CCC(=O)O)C(N)=O)c1
InChIInChI=1S/C14H20N2O4/c1-20-11-4-2-3-10(9-11)7-8-16-12(14(15)19)5-6-13(17)18/h2-4,9,12,16H,5-8H2,1H3,(H2,15,19)(H,17,18)/t12-/m0/s1
InChIKeyIIBGYXLNVYQIHH-LBPRGKRZSA-N
XLogP0.55
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
3-[2-(3-methoxyphenyl)ethylamino]-2-methylpropanamide
CID 107852085
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67333483
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
N-[2-(3-methoxyphenyl)ethyl]heptan-4-amine
CID 103729443
(3S)-3-amino-4-[2-(3-methoxyphenyl)ethylamino]-2-oxo-5-phenylpentanoic acid
CID 151145236
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
3-[ethyl-[2-(3-methoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 107843104

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid (CID 67333993) is (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid is COc1cccc(CCN[C@@H](CCC(=O)O)C(N)=O)c1.
What is the InChIKey of (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is IIBGYXLNVYQIHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-11-4-2-3-10(9-11)7-8-16-12(14(15)19)5-6-13(17)18/h2-4,9,12,16H,5-8H2,1H3,(H2,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67333993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).