2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid

C21H25ClN2O6S — CID 23645772

IUPAC2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-14(19(25)26)24(13-15-7-5-6-8-18(15)22)31(28,29)17-11-9-16(10-12-17)23-20(27)30-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyUAWSECVVTQKVCJ-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.35
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid (PubChem CID 23645772) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
PubChem CID23645772
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-14(19(25)26)24(13-15-7-5-6-8-18(15)22)31(28,29)17-11-9-16(10-12-17)23-20(27)30-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyUAWSECVVTQKVCJ-UHFFFAOYSA-N
XLogP4.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
CID 23645754
2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
CID 23645759
2-[(2-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 23645778
2-[(2-chlorophenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55361761
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[6-[(2-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012243
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid (CID 23645772) is 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is UAWSECVVTQKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-14(19(25)26)24(13-15-7-5-6-8-18(15)22)31(28,29)17-11-9-16(10-12-17)23-20(27)30-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 468.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 23645772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).