(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide

C9H12BrNO2S — CID 71352258

IUPAC(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
SMILESBr.O=C(O)[C@H](CS)Nc1ccccc1
InChIInChI=1S/C9H11NO2S.BrH/c11-9(12)8(6-13)10-7-4-2-1-3-5-7;/h1-5,8,10,13H,6H2,(H,11,12);1H/t8-;/m0./s1
InChIKeyNGFAVQVWBOQNDE-QRPNPIFTSA-N
MW278.17 g/mol
LogP2.06
Rot. Bonds4

About (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide

(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide (PubChem CID 71352258) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide.

Molecular Properties

Compound Name(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
PubChem CID71352258
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
SMILESBr.O=C(O)[C@H](CS)Nc1ccccc1
InChIInChI=1S/C9H11NO2S.BrH/c11-9(12)8(6-13)10-7-4-2-1-3-5-7;/h1-5,8,10,13H,6H2,(H,11,12);1H/t8-;/m0./s1
InChIKeyNGFAVQVWBOQNDE-QRPNPIFTSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-3-sulfanylpropanoic acid
CID 87519071
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
2-anilino-4-oxobutanoic acid
CID 154361840
(2S)-2-anilinopentanoic acid
CID 22847649
2-anilino-4,4-dinitrobutanoic acid
CID 143450894
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203

Frequently Asked Questions

What is the IUPAC name of (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide?
The IUPAC name of (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide (CID 71352258) is (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide.
What is the SMILES notation for (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide?
The canonical SMILES for (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide is Br.O=C(O)[C@H](CS)Nc1ccccc1.
What is the InChIKey of (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide?
The InChIKey is NGFAVQVWBOQNDE-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2S.BrH/c11-9(12)8(6-13)10-7-4-2-1-3-5-7;/h1-5,8,10,13H,6H2,(H,11,12);1H/t8-;/m0./s1.
What are the key properties of (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide?
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide has a molecular weight of 278.17 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide is sourced from PubChem (CID 71352258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).