(2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid

C14H20N2O3 — CID 67619717

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

About (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 67619717) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
PubChem CID67619717
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
SMILESCc1ccc(CN[C@@H](CCC(N)=O)C(=O)O)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-9-3-4-11(10(2)7-9)8-16-12(14(18)19)5-6-13(15)17/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,17)(H,18,19)/t12-/m0/s1
InChIKeyLQDNVCZWBUXJHZ-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

(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
3-[(2,4-dimethylphenyl)methylamino]butanamide
CID 115676436
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
2-amino-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82126464
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate
CID 2101775
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid (CID 67619717) is (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid is Cc1ccc(CN[C@@H](CCC(N)=O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is LQDNVCZWBUXJHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-3-4-11(10(2)7-9)8-16-12(14(18)19)5-6-13(15)17/h3-4,7,12,16H,5-6,8H2,1-2H3,(H2,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(2,4-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 (2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67619717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).