(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid

C21H19BrN2O4 — CID 40795952

IUPAC(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C21H19BrN2O4/c1-14(21(27)28)23-20(26)18(12-5-9-15-7-3-2-4-8-15)24-19(25)16-10-6-11-17(22)13-16/h2-14H,1H3,(H,23,26)(H,24,25)(H,27,28)/b9-5+,18-12+/t14-/m1/s1
InChIKeyDCONTFWMLQGMQY-APFDRPAKSA-N
MW443.30 g/mol
LogP3.37
Rot. Bonds7

About (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid

(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid (PubChem CID 40795952) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
PubChem CID40795952
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C21H19BrN2O4/c1-14(21(27)28)23-20(26)18(12-5-9-15-7-3-2-4-8-15)24-19(25)16-10-6-11-17(22)13-16/h2-14H,1H3,(H,23,26)(H,24,25)(H,27,28)/b9-5+,18-12+/t14-/m1/s1
InChIKeyDCONTFWMLQGMQY-APFDRPAKSA-N
XLogP3.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid with MolForge

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Related Compounds

4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
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
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 2270660
(2S)-2-[[(E)-2-benzamido-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 6851257
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
CID 2251866
N-benzoyl-3-bromobenzamide
CID 118577200
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid (CID 40795952) is (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid is C[C@@H](NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid?
The InChIKey is DCONTFWMLQGMQY-APFDRPAKSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-14(21(27)28)23-20(26)18(12-5-9-15-7-3-2-4-8-15)24-19(25)16-10-6-11-17(22)13-16/h2-14H,1H3,(H,23,26)(H,24,25)(H,27,28)/b9-5+,18-12+/t14-/m1/s1.
What are the key properties of (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid?
(2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid has a molecular weight of 443.30 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]propanoic acid is sourced from PubChem (CID 40795952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).