(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid

C24H29N3O3 — CID 7591387

IUPAC(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCC1=CCCCC1)C(=O)O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C24H29N3O3/c28-23(17-22(24(29)30)25-16-15-18-7-3-1-4-8-18)27-21-13-11-20(12-14-21)26-19-9-5-2-6-10-19/h2,5-7,9-14,22,25-26H,1,3-4,8,15-17H2,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyROBCOSGWWOTJSX-QFIPXVFZSA-N
MW407.51 g/mol
LogP4.69
Rot. Bonds10

About (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid

(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 7591387) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
PubChem CID7591387
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCC1=CCCCC1)C(=O)O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C24H29N3O3/c28-23(17-22(24(29)30)25-16-15-18-7-3-1-4-8-18)27-21-13-11-20(12-14-21)26-19-9-5-2-6-10-19/h2,5-7,9-14,22,25-26H,1,3-4,8,15-17H2,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyROBCOSGWWOTJSX-QFIPXVFZSA-N
XLogP4.69
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 3355490
2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858434
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986
(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
CID 7591388
2-(4-anilinophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 18225951
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
2-[2-(cyclohexen-1-yl)ethylamino]-2-phenylacetamide
CID 42931151
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methylphenyl)propanamide
CID 60638654
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 39083948
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid (CID 7591387) is (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid is O=C(C[C@H](NCCC1=CCCCC1)C(=O)O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is ROBCOSGWWOTJSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-23(17-22(24(29)30)25-16-15-18-7-3-1-4-8-18)27-21-13-11-20(12-14-21)26-19-9-5-2-6-10-19/h2,5-7,9-14,22,25-26H,1,3-4,8,15-17H2,(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7591387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).