(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid

C12H19N3O3S2 — CID 139669801

IUPAC(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(SCCc1ncc[nH]1)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C12H19N3O3S2/c1-12(2,11(18)15-8(7-19)10(16)17)20-6-3-9-13-4-5-14-9/h4-5,8,19H,3,6-7H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyFAAJYXANTUKIGR-QMMMGPOBSA-N
MW317.44 g/mol
LogP0.96
Rot. Bonds8

About (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 139669801) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID139669801
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(SCCc1ncc[nH]1)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C12H19N3O3S2/c1-12(2,11(18)15-8(7-19)10(16)17)20-6-3-9-13-4-5-14-9/h4-5,8,19H,3,6-7H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyFAAJYXANTUKIGR-QMMMGPOBSA-N
XLogP0.96
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 139669801) is (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(C)(SCCc1ncc[nH]1)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is FAAJYXANTUKIGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-12(2,11(18)15-8(7-19)10(16)17)20-6-3-9-13-4-5-14-9/h4-5,8,19H,3,6-7H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 317.44 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(1H-imidazol-2-yl)ethylsulfanyl]-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 139669801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).