(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid

C25H29ClN2O4 — CID 41031408

IUPAC(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
SMILESCCCCCC[C@@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C25H29ClN2O4/c1-3-4-5-6-7-21(25(31)32)27-24(30)22(16-18-10-14-20(26)15-11-18)28-23(29)19-12-8-17(2)9-13-19/h8-16,21H,3-7H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b22-16+/t21-/m1/s1
InChIKeyNYXBHHRBLADTBL-BCIXFCFJSA-N
MW456.97 g/mol
LogP4.96
Rot. Bonds11

About (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid

(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid (PubChem CID 41031408) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
PubChem CID41031408
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
SMILESCCCCCC[C@@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C25H29ClN2O4/c1-3-4-5-6-7-21(25(31)32)27-24(30)22(16-18-10-14-20(26)15-11-18)28-23(29)19-12-8-17(2)9-13-19/h8-16,21H,3-7H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b22-16+/t21-/m1/s1
InChIKeyNYXBHHRBLADTBL-BCIXFCFJSA-N
XLogP4.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid
CID 6374448
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593
(2R)-2-[[(Z)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 2279946
(2S)-2-[[(E)-3-(3-bromophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoic acid
CID 6361092
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 6014545
(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoate
CID 2059163
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid (CID 41031408) is (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid is CCCCCC[C@@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid?
The InChIKey is NYXBHHRBLADTBL-BCIXFCFJSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-3-4-5-6-7-21(25(31)32)27-24(30)22(16-18-10-14-20(26)15-11-18)28-23(29)19-12-8-17(2)9-13-19/h8-16,21H,3-7H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b22-16+/t21-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid?
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid has a molecular weight of 456.97 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]octanoic acid is sourced from PubChem (CID 41031408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).