(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride

C11H14ClNO4S — CID 46735194

IUPAC(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
SMILESCl.N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4S.ClH/c12-9(10(13)14)7-17-11(15)16-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,14);1H/t9-;/m0./s1
InChIKeyBHHZAGMIVRJIIO-FVGYRXGTSA-N
MW291.76 g/mol
LogP1.89
Rot. Bonds5

About (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride

(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride (PubChem CID 46735194) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
PubChem CID46735194
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
SMILESCl.N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4S.ClH/c12-9(10(13)14)7-17-11(15)16-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,14);1H/t9-;/m0./s1
InChIKeyBHHZAGMIVRJIIO-FVGYRXGTSA-N
XLogP1.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
CID 7021868
(2S)-2-amino-3-hydroxypropanoic acid;benzyl carbamate
CID 67874309
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294
(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
CID 101449070
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl 2-amino-3-aminooxypropanoate;hydrochloride
CID 134125396
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
3-amino-4-phenylmethoxybutan-2-one
CID 3355727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride (CID 46735194) is (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride is Cl.N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride?
The InChIKey is BHHZAGMIVRJIIO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13NO4S.ClH/c12-9(10(13)14)7-17-11(15)16-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,14);1H/t9-;/m0./s1.
What are the key properties of (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride?
(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride has a molecular weight of 291.76 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 46735194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).