(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride

C9H17ClN4O4S — CID 174889711

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
SMILESCl.NC(CS)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C3H7NO2S.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;4-2(1-7)3(5)6;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6);1H/t5-;;/m0../s1
InChIKeyAVSIMFRAOLZRSS-XRIGFGBMSA-N
MW312.78 g/mol
LogP-0.89
Rot. Bonds5

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride (PubChem CID 174889711) has the molecular formula C9H17ClN4O4S and a molecular weight of 312.78 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
PubChem CID174889711
Molecular FormulaC9H17ClN4O4S
Molecular Weight312.78 g/mol
Exact Mass312.07
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
SMILESCl.NC(CS)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C3H7NO2S.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;4-2(1-7)3(5)6;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6);1H/t5-;;/m0../s1
InChIKeyAVSIMFRAOLZRSS-XRIGFGBMSA-N
XLogP-0.89
TPSA155.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.78
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 87277729
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron
CID 173006268
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride (CID 174889711) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride is Cl.NC(CS)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride?
The InChIKey is AVSIMFRAOLZRSS-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H9N3O2.C3H7NO2S.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;4-2(1-7)3(5)6;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6);1H/t5-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride has a molecular weight of 312.78 g/mol, XLogP of -0.89, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 174889711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).