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

C13H17ClN2O3 — CID 67332840

IUPAC(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c14-10-3-1-2-9(8-10)6-7-16-11(13(15)19)4-5-12(17)18/h1-3,8,11,16H,4-7H2,(H2,15,19)(H,17,18)/t11-/m0/s1
InChIKeyQJUOBVLXGYQENV-NSHDSACASA-N
MW284.74 g/mol
LogP1.19
Rot. Bonds8

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

(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 67332840) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid
PubChem CID67332840
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c14-10-3-1-2-9(8-10)6-7-16-11(13(15)19)4-5-12(17)18/h1-3,8,11,16H,4-7H2,(H2,15,19)(H,17,18)/t11-/m0/s1
InChIKeyQJUOBVLXGYQENV-NSHDSACASA-N
XLogP1.19
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 67333993
(2S)-2-[2-(3-chlorophenyl)ethylamino]-5-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 166748763
2-(3-chlorophenyl)ethylurea
CID 127513466
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid
CID 67332594
2-[(3-chlorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119127733

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid (CID 67332840) is (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NCCc1cccc(Cl)c1.
What is the InChIKey of (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is QJUOBVLXGYQENV-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-10-3-1-2-9(8-10)6-7-16-11(13(15)19)4-5-12(17)18/h1-3,8,11,16H,4-7H2,(H2,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67332840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).