(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid

C13H16N2O5 — CID 62828511

IUPAC(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid
SMILESCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)n1
InChIInChI=1S/C13H16N2O5/c1-7-3-4-9(8(2)14-7)12(18)15-10(13(19)20)5-6-11(16)17/h3-4,10H,5-6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyDDNYHOKPQFWXBZ-JTQLQIEISA-N
MW280.28 g/mol
LogP0.75
Rot. Bonds6

About (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid

(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid (PubChem CID 62828511) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid
PubChem CID62828511
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid
SMILESCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)n1
InChIInChI=1S/C13H16N2O5/c1-7-3-4-9(8(2)14-7)12(18)15-10(13(19)20)5-6-11(16)17/h3-4,10H,5-6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyDDNYHOKPQFWXBZ-JTQLQIEISA-N
XLogP0.75
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 62828512
5-[(2,6-dimethylpyridine-3-carbonyl)amino]hexanoic acid
CID 82855283
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pentanedioic acid
CID 108789630
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2R)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-phenylacetic acid
CID 62828688
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
N-[(2R)-1-aminopropan-2-yl]-2,6-dimethylpyridine-3-carboxamide
CID 104873122
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199703
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]pentanedioic acid
CID 61152011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid (CID 62828511) is (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid is Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)n1.
What is the InChIKey of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid?
The InChIKey is DDNYHOKPQFWXBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7-3-4-9(8(2)14-7)12(18)15-10(13(19)20)5-6-11(16)17/h3-4,10H,5-6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid?
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid has a molecular weight of 280.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 62828511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).