(2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid

C12H11N3O3S — CID 154216714

IUPAC(2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid
SMILESN[C@@H](CSC(=O)c1cnc2ncccc2c1)C(=O)O
InChIInChI=1S/C12H11N3O3S/c13-9(11(16)17)6-19-12(18)8-4-7-2-1-3-14-10(7)15-5-8/h1-5,9H,6,13H2,(H,16,17)/t9-/m0/s1
InChIKeyKVVGIBRQMQYMMH-VIFPVBQESA-N
MW277.31 g/mol
LogP0.92
Rot. Bonds4

About (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid

(2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid (PubChem CID 154216714) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid
PubChem CID154216714
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name(2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid
SMILESN[C@@H](CSC(=O)c1cnc2ncccc2c1)C(=O)O
InChIInChI=1S/C12H11N3O3S/c13-9(11(16)17)6-19-12(18)8-4-7-2-1-3-14-10(7)15-5-8/h1-5,9H,6,13H2,(H,16,17)/t9-/m0/s1
InChIKeyKVVGIBRQMQYMMH-VIFPVBQESA-N
XLogP0.92
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid (CID 154216714) is (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid is N[C@@H](CSC(=O)c1cnc2ncccc2c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid?
The InChIKey is KVVGIBRQMQYMMH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-9(11(16)17)6-19-12(18)8-4-7-2-1-3-14-10(7)15-5-8/h1-5,9H,6,13H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid?
(2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid has a molecular weight of 277.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1,8-naphthyridine-3-carbonylsulfanyl)propanoic acid is sourced from PubChem (CID 154216714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).