(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H25N3O4 — CID 2186784

IUPAC(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C28H25N3O4/c1-18-11-13-19(14-12-18)15-24(30-26(32)20-7-3-2-4-8-20)27(33)31-25(28(34)35)16-21-17-29-23-10-6-5-9-22(21)23/h2-15,17,25,29H,16H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b24-15-/t25-/m0/s1
InChIKeySHLJAHHMZAFJLB-JCHYSQADSA-N
MW467.53 g/mol
LogP4.06
Rot. Bonds8

About (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2186784) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID2186784
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C28H25N3O4/c1-18-11-13-19(14-12-18)15-24(30-26(32)20-7-3-2-4-8-20)27(33)31-25(28(34)35)16-21-17-29-23-10-6-5-9-22(21)23/h2-15,17,25,29H,16H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b24-15-/t25-/m0/s1
InChIKeySHLJAHHMZAFJLB-JCHYSQADSA-N
XLogP4.06
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic 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)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2245782
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6534054
(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
CID 139069173
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 2186784) is (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SHLJAHHMZAFJLB-JCHYSQADSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-18-11-13-19(14-12-18)15-24(30-26(32)20-7-3-2-4-8-20)27(33)31-25(28(34)35)16-21-17-29-23-10-6-5-9-22(21)23/h2-15,17,25,29H,16H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b24-15-/t25-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 467.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2186784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).