(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid

C13H14ClN3O4S — CID 167984054

IUPAC(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCn1c(Cl)cnc1S(=O)(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14ClN3O4S/c1-17-11(14)8-15-13(17)22(20,21)16-10(7-12(18)19)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyNWZIZSOYLYNJHZ-JTQLQIEISA-N
MW343.79 g/mol
LogP1.57
Rot. Bonds6

About (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid

(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 167984054) has the molecular formula C13H14ClN3O4S and a molecular weight of 343.79 g/mol. Its IUPAC name is (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID167984054
Molecular FormulaC13H14ClN3O4S
Molecular Weight343.79 g/mol
Exact Mass343.04
IUPAC Name(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESCn1c(Cl)cnc1S(=O)(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14ClN3O4S/c1-17-11(14)8-15-13(17)22(20,21)16-10(7-12(18)19)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyNWZIZSOYLYNJHZ-JTQLQIEISA-N
XLogP1.57
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpyrazol-3-yl)sulfonylamino]-3-phenylpropanoic acid
CID 104709491
3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 23002624
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
(3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfonylamino)propanoic acid
CID 167837089
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
3-phenyl-3-(1H-pyrazol-5-ylsulfonylamino)propanoic acid
CID 102690630
3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82839464
3-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805164
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
3-(4-chlorophenyl)-3-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 139827869

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid (CID 167984054) is (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid is Cn1c(Cl)cnc1S(=O)(=O)N[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is NWZIZSOYLYNJHZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClN3O4S/c1-17-11(14)8-15-13(17)22(20,21)16-10(7-12(18)19)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid?
(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 343.79 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 167984054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).