methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C17H18ClNO4S — CID 10883099

IUPACmethyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1
InChIInChI=1S/C17H18ClNO4S/c1-12-8-10-14(11-9-12)24(21,22)19-16(17(20)23-2)15(18)13-6-4-3-5-7-13/h3-11,15-16,19H,1-2H3/t15-,16-/m1/s1
InChIKeyCWMHUPHLHLCPCS-HZPDHXFCSA-N
MW367.85 g/mol
LogP2.80
Rot. Bonds6

About methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 10883099) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID10883099
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Namemethyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1
InChIInChI=1S/C17H18ClNO4S/c1-12-8-10-14(11-9-12)24(21,22)19-16(17(20)23-2)15(18)13-6-4-3-5-7-13/h3-11,15-16,19H,1-2H3/t15-,16-/m1/s1
InChIKeyCWMHUPHLHLCPCS-HZPDHXFCSA-N
XLogP2.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nalpha-Tosyl-L-phenylalanine chloromethyl ketone
CID 439647
N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
72 kDa type IV collagenase
CID 4222
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
N-([1,1'-Biphenyl]-4-sulfonyl)-L-phenylalanine
CID 44372530
N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
CID 9824
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
Tosyl-L-phenylalanyl Chloride
CID 7019169

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 10883099) is methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Cl)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is CWMHUPHLHLCPCS-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-12-8-10-14(11-9-12)24(21,22)19-16(17(20)23-2)15(18)13-6-4-3-5-7-13/h3-11,15-16,19H,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 367.85 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 10883099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).