4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

C21H21ClN2O5 — CID 2278811

IUPAC4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C21H21ClN2O5/c1-29-15-10-8-14(9-11-15)13-18(21(28)23-12-4-7-19(25)26)24-20(27)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-13-
InChIKeyVHJBVNRHFYVQDD-AQTBWJFISA-N
MW416.86 g/mol
LogP3.10
Rot. Bonds9

About 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 2278811) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID2278811
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C21H21ClN2O5/c1-29-15-10-8-14(9-11-15)13-18(21(28)23-12-4-7-19(25)26)24-20(27)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-13-
InChIKeyVHJBVNRHFYVQDD-AQTBWJFISA-N
XLogP3.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 2278811) is 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is VHJBVNRHFYVQDD-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-29-15-10-8-14(9-11-15)13-18(21(28)23-12-4-7-19(25)26)24-20(27)16-5-2-3-6-17(16)22/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-13-.
What are the key properties of 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 416.86 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2278811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).