(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid

C25H26N4O4 — CID 142822618

IUPAC(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)c2ncn(C/C=C/c3cccc(C(=O)N[C@H](C(=O)O)C(C)C)c3)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-16(2)21(25(32)33)27-24(31)20-8-4-6-18(14-20)7-5-13-29-15-26-23(28-29)22(30)19-11-9-17(3)10-12-19/h4-12,14-16,21H,13H2,1-3H3,(H,27,31)(H,32,33)/b7-5+/t21-/m0/s1
InChIKeyHBDJYWDRQVNSAJ-XYASWCNUSA-N
MW446.51 g/mol
LogP3.37
Rot. Bonds9

About (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid (PubChem CID 142822618) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
PubChem CID142822618
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)c2ncn(C/C=C/c3cccc(C(=O)N[C@H](C(=O)O)C(C)C)c3)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-16(2)21(25(32)33)27-24(31)20-8-4-6-18(14-20)7-5-13-29-15-26-23(28-29)22(30)19-11-9-17(3)10-12-19/h4-12,14-16,21H,13H2,1-3H3,(H,27,31)(H,32,33)/b7-5+/t21-/m0/s1
InChIKeyHBDJYWDRQVNSAJ-XYASWCNUSA-N
XLogP3.37
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
CID 142822630
(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid
CID 142822556
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid
CID 142822461
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
(2R)-3-methyl-2-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752669
4-methyl-N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]benzamide
CID 42704022

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid (CID 142822618) is (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid is Cc1ccc(C(=O)c2ncn(C/C=C/c3cccc(C(=O)N[C@H](C(=O)O)C(C)C)c3)n2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
The InChIKey is HBDJYWDRQVNSAJ-XYASWCNUSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16(2)21(25(32)33)27-24(31)20-8-4-6-18(14-20)7-5-13-29-15-26-23(28-29)22(30)19-11-9-17(3)10-12-19/h4-12,14-16,21H,13H2,1-3H3,(H,27,31)(H,32,33)/b7-5+/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid has a molecular weight of 446.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 142822618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).