(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one

C19H21Cl2NO5S — CID 159933246

IUPAC(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
SMILESO=C(CCl)CCl.O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H17NO4S.C3H4Cl2O/c18-16(19)15(11-13-7-3-1-4-8-13)17-22(20,21)12-14-9-5-2-6-10-14;4-1-3(6)2-5/h1-10,15,17H,11-12H2,(H,18,19);1-2H2/t15-;/m0./s1
InChIKeyNZXKNZLNGQEMMC-RSAXXLAASA-N
MW446.35 g/mol
LogP2.84
Rot. Bonds9

About (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one

(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one (PubChem CID 159933246) has the molecular formula C19H21Cl2NO5S and a molecular weight of 446.35 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
PubChem CID159933246
Molecular FormulaC19H21Cl2NO5S
Molecular Weight446.35 g/mol
Exact Mass445.05
IUPAC Name(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
SMILESO=C(CCl)CCl.O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H17NO4S.C3H4Cl2O/c18-16(19)15(11-13-7-3-1-4-8-13)17-22(20,21)12-14-9-5-2-6-10-14;4-1-3(6)2-5/h1-10,15,17H,11-12H2,(H,18,19);1-2H2/t15-;/m0./s1
InChIKeyNZXKNZLNGQEMMC-RSAXXLAASA-N
XLogP2.84
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide
CID 171616798
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
N-[(2R)-3-oxo-1-phenylhept-6-en-2-yl]-1-phenylmethanesulfonamide
CID 154720321
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
CID 167978342
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one?
The IUPAC name of (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one (CID 159933246) is (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one.
What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one?
The canonical SMILES for (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one is O=C(CCl)CCl.O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one?
The InChIKey is NZXKNZLNGQEMMC-RSAXXLAASA-N. The full InChI is InChI=1S/C16H17NO4S.C3H4Cl2O/c18-16(19)15(11-13-7-3-1-4-8-13)17-22(20,21)12-14-9-5-2-6-10-14;4-1-3(6)2-5/h1-10,15,17H,11-12H2,(H,18,19);1-2H2/t15-;/m0./s1.
What are the key properties of (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one?
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one has a molecular weight of 446.35 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one is sourced from PubChem (CID 159933246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).