(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid

C13H15N3O6S2 — CID 102105619

IUPAC(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1cncc(C(=O)N[C@@H](CS)C(=O)O)c1
InChIInChI=1S/C13H15N3O6S2/c17-10(15-8(4-23)12(19)20)6-1-7(3-14-2-6)11(18)16-9(5-24)13(21)22/h1-3,8-9,23-24H,4-5H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyJTHWUTGNPNTCTM-IUCAKERBSA-N
MW373.41 g/mol
LogP-0.69
Rot. Bonds8

About (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 102105619) has the molecular formula C13H15N3O6S2 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID102105619
Molecular FormulaC13H15N3O6S2
Molecular Weight373.41 g/mol
Exact Mass373.04
IUPAC Name(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1cncc(C(=O)N[C@@H](CS)C(=O)O)c1
InChIInChI=1S/C13H15N3O6S2/c17-10(15-8(4-23)12(19)20)6-1-7(3-14-2-6)11(18)16-9(5-24)13(21)22/h1-3,8-9,23-24H,4-5H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyJTHWUTGNPNTCTM-IUCAKERBSA-N
XLogP-0.69
TPSA145.69 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 16777992
(2R)-2-(pyrimidine-5-carbonylamino)butanedioic acid
CID 102921618
2-[(5-fluoropyridine-3-carbonyl)amino]pent-4-enoic acid
CID 104785698
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
2-[(5-fluoropyridine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 104785549
2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
(2R)-4-hydroxy-2-(pyrimidine-5-carbonylamino)butanoic acid
CID 107823506
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
5-N-(1,3-dihydroxypropan-2-yl)pyridine-3,5-dicarboxamide
CID 151969926
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid (CID 102105619) is (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid is O=C(N[C@@H](CS)C(=O)O)c1cncc(C(=O)N[C@@H](CS)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is JTHWUTGNPNTCTM-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15N3O6S2/c17-10(15-8(4-23)12(19)20)6-1-7(3-14-2-6)11(18)16-9(5-24)13(21)22/h1-3,8-9,23-24H,4-5H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 373.41 g/mol, XLogP of -0.69, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 102105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).