(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid

C14H20N2O3 — CID 67333166

IUPAC(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CN[C@@H](CCC(=O)O)C(N)=O)cc1C
InChIInChI=1S/C14H20N2O3/c1-9-3-4-11(7-10(9)2)8-16-12(14(15)19)5-6-13(17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,19)(H,17,18)/t12-/m0/s1
InChIKeyQPLRTKMSWDICRP-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.11
Rot. Bonds7

About (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid

(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 67333166) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
PubChem CID67333166
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CN[C@@H](CCC(=O)O)C(N)=O)cc1C
InChIInChI=1S/C14H20N2O3/c1-9-3-4-11(7-10(9)2)8-16-12(14(15)19)5-6-13(17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,19)(H,17,18)/t12-/m0/s1
InChIKeyQPLRTKMSWDICRP-LBPRGKRZSA-N
XLogP1.11
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid
CID 67332594
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67333483
methylsulfonyl (2S)-2-[(3,4-dimethylphenyl)methylamino]-5,5-dimethylhexaneperoxoate
CID 171616794
(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 67333993
(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 67332840
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid (CID 67333166) is (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid is Cc1ccc(CN[C@@H](CCC(=O)O)C(N)=O)cc1C.
What is the InChIKey of (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is QPLRTKMSWDICRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-3-4-11(7-10(9)2)8-16-12(14(15)19)5-6-13(17)18/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67333166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).