3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid

C26H23N3O4 — CID 6035875

IUPAC3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)O)ccc21
InChIInChI=1S/C26H23N3O4/c1-29-22-10-6-5-9-19(22)20-15-17(11-12-23(20)29)16-21(26(33)27-14-13-24(30)31)28-25(32)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,27,33)(H,28,32)(H,30,31)/b21-16+
InChIKeyJSXDTHWYXDPRBC-LTGZKZEYSA-N
MW441.49 g/mol
LogP3.69
Rot. Bonds7

About 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 6035875) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID6035875
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)O)ccc21
InChIInChI=1S/C26H23N3O4/c1-29-22-10-6-5-9-19(22)20-15-17(11-12-23(20)29)16-21(26(33)27-14-13-24(30)31)28-25(32)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,27,33)(H,28,32)(H,30,31)/b21-16+
InChIKeyJSXDTHWYXDPRBC-LTGZKZEYSA-N
XLogP3.69
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3143045
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 3095002
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid (CID 6035875) is 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid is Cn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)O)ccc21.
What is the InChIKey of 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JSXDTHWYXDPRBC-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-29-22-10-6-5-9-19(22)20-15-17(11-12-23(20)29)16-21(26(33)27-14-13-24(30)31)28-25(32)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,27,33)(H,28,32)(H,30,31)/b21-16+.
What are the key properties of 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 441.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-benzamido-3-(9-methylcarbazol-3-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6035875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).