(2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid

C12H23N3O2S2 — CID 158731591

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid
SMILESCCCCC(S)C(=O)O.N[C@H](CS)Cc1cnc[nH]1
InChIInChI=1S/C6H11N3S.C6H12O2S/c7-5(3-10)1-6-2-8-4-9-6;1-2-3-4-5(9)6(7)8/h2,4-5,10H,1,3,7H2,(H,8,9);5,9H,2-4H2,1H3,(H,7,8)/t5-;/m0./s1
InChIKeyILDVKCMVMQSWJJ-JEDNCBNOSA-N
MW305.47 g/mol
LogP1.77
Rot. Bonds7

About (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid (PubChem CID 158731591) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid
PubChem CID158731591
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid
SMILESCCCCC(S)C(=O)O.N[C@H](CS)Cc1cnc[nH]1
InChIInChI=1S/C6H11N3S.C6H12O2S/c7-5(3-10)1-6-2-8-4-9-6;1-2-3-4-5(9)6(7)8/h2,4-5,10H,1,3,7H2,(H,8,9);5,9H,2-4H2,1H3,(H,7,8)/t5-;/m0./s1
InChIKeyILDVKCMVMQSWJJ-JEDNCBNOSA-N
XLogP1.77
TPSA92.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 87277729
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87858310
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
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CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid (CID 158731591) is (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid is CCCCC(S)C(=O)O.N[C@H](CS)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid?
The InChIKey is ILDVKCMVMQSWJJ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11N3S.C6H12O2S/c7-5(3-10)1-6-2-8-4-9-6;1-2-3-4-5(9)6(7)8/h2,4-5,10H,1,3,7H2,(H,8,9);5,9H,2-4H2,1H3,(H,7,8)/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid?
(2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid has a molecular weight of 305.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propane-1-thiol;2-sulfanylhexanoic acid is sourced from PubChem (CID 158731591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).