(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid

C12H14ClNO4S — CID 80750189

IUPAC(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)N[C@H](CO)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c13-9-3-1-8(2-4-9)6-19-7-11(16)14-10(5-15)12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyKJJBUZGIMJPMDI-SNVBAGLBSA-N
MW303.77 g/mol
LogP1.13
Rot. Bonds7

About (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 80750189) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID80750189
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)N[C@H](CO)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c13-9-3-1-8(2-4-9)6-19-7-11(16)14-10(5-15)12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyKJJBUZGIMJPMDI-SNVBAGLBSA-N
XLogP1.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid
CID 81368494
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid (CID 80750189) is (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid is O=C(CSCc1ccc(Cl)cc1)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KJJBUZGIMJPMDI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-9-3-1-8(2-4-9)6-19-7-11(16)14-10(5-15)12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 303.77 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80750189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).