benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate

C23H27NO4 — CID 10894222

IUPACbenzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C(=O)CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-17(2)15-20(23(27)28-16-19-11-7-4-8-12-19)24-22(26)21(25)14-13-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyCSVBJVZUSDZVMY-FQEVSTJZSA-N
MW381.47 g/mol
LogP3.46
Rot. Bonds10

About benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate

benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate (PubChem CID 10894222) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
PubChem CID10894222
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namebenzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C(=O)CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-17(2)15-20(23(27)28-16-19-11-7-4-8-12-19)24-22(26)21(25)14-13-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyCSVBJVZUSDZVMY-FQEVSTJZSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
CID 11071082
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 59050280
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate (CID 10894222) is benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate is CC(C)C[C@H](NC(=O)C(=O)CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate?
The InChIKey is CSVBJVZUSDZVMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO4/c1-17(2)15-20(23(27)28-16-19-11-7-4-8-12-19)24-22(26)21(25)14-13-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate?
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate has a molecular weight of 381.47 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate is sourced from PubChem (CID 10894222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).