(2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C14H23N3O3S2 — CID 11964323

IUPAC(2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCCCC(S)CCS)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H23N3O3S2/c18-13(4-2-1-3-11(22)5-6-21)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12,21-22H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyVDWQLXDLGJSQDR-KIYNQFGBSA-N
MW345.49 g/mol
LogP1.70
Rot. Bonds11

About (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11964323) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID11964323
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name(2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCCCC(S)CCS)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H23N3O3S2/c18-13(4-2-1-3-11(22)5-6-21)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12,21-22H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyVDWQLXDLGJSQDR-KIYNQFGBSA-N
XLogP1.70
TPSA95.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 11964323) is (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CCCCC(S)CCS)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is VDWQLXDLGJSQDR-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c18-13(4-2-1-3-11(22)5-6-21)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12,21-22H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 345.49 g/mol, XLogP of 1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11964323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).