4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid

C26H26N2O5 — CID 173433101

IUPAC4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid
SMILESCC(C(=O)O)(C(=O)C(N)Cc1ccccc1)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-26(24(30)31,23(29)22(27)17-19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)25(32)33-18-20-13-7-3-8-14-20/h2-16,22H,17-18,27H2,1H3,(H,30,31)
InChIKeyKSDGHBCAJXHDCK-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.81
Rot. Bonds9

About 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid

4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid (PubChem CID 173433101) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid.

Molecular Properties

Compound Name4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid
PubChem CID173433101
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid
SMILESCC(C(=O)O)(C(=O)C(N)Cc1ccccc1)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-26(24(30)31,23(29)22(27)17-19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)25(32)33-18-20-13-7-3-8-14-20/h2-16,22H,17-18,27H2,1H3,(H,30,31)
InChIKeyKSDGHBCAJXHDCK-UHFFFAOYSA-N
XLogP3.81
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
2-[[(2S)-2-amino-3-phenylpropanoyl]-phenylmethoxycarbonylamino]acetic acid
CID 70053043
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-amino-N-phenylcarbamate
CID 54267520
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid?
The IUPAC name of 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid (CID 173433101) is 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid.
What is the SMILES notation for 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid?
The canonical SMILES for 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid is CC(C(=O)O)(C(=O)C(N)Cc1ccccc1)N(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid?
The InChIKey is KSDGHBCAJXHDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(24(30)31,23(29)22(27)17-19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)25(32)33-18-20-13-7-3-8-14-20/h2-16,22H,17-18,27H2,1H3,(H,30,31).
What are the key properties of 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid?
4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid has a molecular weight of 446.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid is sourced from PubChem (CID 173433101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).