(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid

C22H24N2O5 — CID 6851257

IUPAC(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(C)Oc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C22H24N2O5/c1-14(2)29-18-11-7-8-16(12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13+/t15-/m0/s1
InChIKeyGEJWWGWCXLOLAA-SJPXOZHESA-N
MW396.44 g/mol
LogP2.83
Rot. Bonds8

About (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid

(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 6851257) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID6851257
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(C)Oc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C22H24N2O5/c1-14(2)29-18-11-7-8-16(12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13+/t15-/m0/s1
InChIKeyGEJWWGWCXLOLAA-SJPXOZHESA-N
XLogP2.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]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-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
CID 40795952
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
N-[(Z)-3-[[(2R)-4-hydroxybutan-2-yl]amino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7040529
2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 46498685
(2S)-2-[[(Z)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 92848532
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 6851257) is (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid is CC(C)Oc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is GEJWWGWCXLOLAA-SJPXOZHESA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)29-18-11-7-8-16(12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13+/t15-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6851257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).