methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate

C23H29N3O4 — CID 90879083

IUPACmethyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H29N3O4/c1-16(2)15-20(23(29)30-3)26-22(28)14-13-21(27)25-19-11-9-18(10-12-19)24-17-7-5-4-6-8-17/h4-12,16,20,24H,13-15H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyAREDUDVDDMCGKH-FQEVSTJZSA-N
MW411.50 g/mol
LogP3.85
Rot. Bonds10

About methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate (PubChem CID 90879083) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
PubChem CID90879083
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namemethyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H29N3O4/c1-16(2)15-20(23(29)30-3)26-22(28)14-13-21(27)25-19-11-9-18(10-12-19)24-17-7-5-4-6-8-17/h4-12,16,20,24H,13-15H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyAREDUDVDDMCGKH-FQEVSTJZSA-N
XLogP3.85
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315878
methyl (2S)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315877
methyl (2R)-4-methyl-2-[[2-[2-(phenylcarbamoyl)phenoxy]acetyl]amino]pentanoate
CID 9018532
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
methyl (2R)-4-methyl-2-[[(3R)-3-methyl-5-(4-methylanilino)-5-oxopentanoyl]amino]pentanoate
CID 7321915
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate (CID 90879083) is methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate?
The InChIKey is AREDUDVDDMCGKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(2)15-20(23(29)30-3)26-22(28)14-13-21(27)25-19-11-9-18(10-12-19)24-17-7-5-4-6-8-17/h4-12,16,20,24H,13-15H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate has a molecular weight of 411.50 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 90879083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).