(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

C25H26N4O5S — CID 59901356

IUPAC(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESC=CCS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O
InChIInChI=1S/C25H26N4O5S/c1-2-14-35(33,34)29-23(24(30)31)15-18-9-11-19(12-10-18)20-6-5-8-21(16-20)28-25(32)27-17-22-7-3-4-13-26-22/h2-13,16,23,29H,1,14-15,17H2,(H,30,31)(H2,27,28,32)/t23-/m0/s1
InChIKeyYCPHSCCQSWYWRN-QHCPKHFHSA-N
MW494.57 g/mol
LogP3.17
Rot. Bonds11

About (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 59901356) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID59901356
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESC=CCS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O
InChIInChI=1S/C25H26N4O5S/c1-2-14-35(33,34)29-23(24(30)31)15-18-9-11-19(12-10-18)20-6-5-8-21(16-20)28-25(32)27-17-22-7-3-4-13-26-22/h2-13,16,23,29H,1,14-15,17H2,(H,30,31)(H2,27,28,32)/t23-/m0/s1
InChIKeyYCPHSCCQSWYWRN-QHCPKHFHSA-N
XLogP3.17
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901379
(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 57072874
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000080
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092755
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000205
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
3-(cyclopropylcarbamoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 47041310
2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid
CID 22092776
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 59901356) is (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is C=CCS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(NC(=O)NCc3ccccn3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is YCPHSCCQSWYWRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-2-14-35(33,34)29-23(24(30)31)15-18-9-11-19(12-10-18)20-6-5-8-21(16-20)28-25(32)27-17-22-7-3-4-13-26-22/h2-13,16,23,29H,1,14-15,17H2,(H,30,31)(H2,27,28,32)/t23-/m0/s1.
What are the key properties of (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 494.57 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59901356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).