2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid

C19H19N3O5S — CID 71429394

IUPAC2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C19H19N3O5S/c1-13-2-8-16(9-3-13)28(26,27)22-17(19(25)21-12-18(23)24)10-14-4-6-15(11-20)7-5-14/h2-9,17,22H,10,12H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1
InChIKeyPSKUTENIQAVHRO-KRWDZBQOSA-N
MW401.44 g/mol
LogP0.96
Rot. Bonds8

About 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid

2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid (PubChem CID 71429394) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid
PubChem CID71429394
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C19H19N3O5S/c1-13-2-8-16(9-3-13)28(26,27)22-17(19(25)21-12-18(23)24)10-14-4-6-15(11-20)7-5-14/h2-9,17,22H,10,12H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1
InChIKeyPSKUTENIQAVHRO-KRWDZBQOSA-N
XLogP0.96
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
CID 87927710
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 101267303
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid (CID 71429394) is 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid?
The InChIKey is PSKUTENIQAVHRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13-2-8-16(9-3-13)28(26,27)22-17(19(25)21-12-18(23)24)10-14-4-6-15(11-20)7-5-14/h2-9,17,22H,10,12H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid?
2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid has a molecular weight of 401.44 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid is sourced from PubChem (CID 71429394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).