methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate

C23H28N2O4 — CID 7315878

IUPACmethyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-17(2)16-20(23(28)29-3)24-21(26)14-15-22(27)25(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,24,26)/t20-/m1/s1
InChIKeyKSELWZQQVOBUKP-HXUWFJFHSA-N
MW396.49 g/mol
LogP3.84
Rot. Bonds9

About methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate

methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate (PubChem CID 7315878) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
PubChem CID7315878
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-17(2)16-20(23(28)29-3)24-21(26)14-15-22(27)25(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,24,26)/t20-/m1/s1
InChIKeyKSELWZQQVOBUKP-HXUWFJFHSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315877
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
CID 90879083
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
4-oxo-N,N-diphenyl-4-(2-propanoylhydrazinyl)butanamide
CID 5165535

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate (CID 7315878) is methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate?
The InChIKey is KSELWZQQVOBUKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17(2)16-20(23(28)29-3)24-21(26)14-15-22(27)25(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3,(H,24,26)/t20-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate?
methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate has a molecular weight of 396.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate is sourced from PubChem (CID 7315878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).