(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C12H17N3O3S — CID 126446245

IUPAC(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCNc1ncccc1C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-13-10-8(4-3-6-14-10)11(16)15-9(12(17)18)5-7-19-2/h3-4,6,9H,5,7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyCIDJIDIAGBKOBW-SECBINFHSA-N
MW283.35 g/mol
LogP1.06
Rot. Bonds7

About (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 126446245) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID126446245
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCNc1ncccc1C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-13-10-8(4-3-6-14-10)11(16)15-9(12(17)18)5-7-19-2/h3-4,6,9H,5,7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyCIDJIDIAGBKOBW-SECBINFHSA-N
XLogP1.06
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 105063052
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
2-(methylamino)-N-(3-methylbutan-2-yl)pyridine-3-carboxamide
CID 62167336
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 107147066
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 126446245) is (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CNc1ncccc1C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CIDJIDIAGBKOBW-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-13-10-8(4-3-6-14-10)11(16)15-9(12(17)18)5-7-19-2/h3-4,6,9H,5,7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126446245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).