(3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid

C23H27N3O6 — CID 70516094

IUPAC(3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(N)C(=O)NC(=O)[C@](N)(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6/c1-22(2,24)19(29)26-20(30)23(25,21(31)32-14-16-11-7-4-8-12-16)17(18(27)28)13-15-9-5-3-6-10-15/h3-12,17H,13-14,24-25H2,1-2H3,(H,27,28)(H,26,29,30)/t17?,23-/m0/s1
InChIKeyILAVAMRGXWIWFG-VXLWULRPSA-N
MW441.48 g/mol
LogP0.75
Rot. Bonds9

About (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid

(3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 70516094) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID70516094
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(N)C(=O)NC(=O)[C@](N)(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6/c1-22(2,24)19(29)26-20(30)23(25,21(31)32-14-16-11-7-4-8-12-16)17(18(27)28)13-15-9-5-3-6-10-15/h3-12,17H,13-14,24-25H2,1-2H3,(H,27,28)(H,26,29,30)/t17?,23-/m0/s1
InChIKeyILAVAMRGXWIWFG-VXLWULRPSA-N
XLogP0.75
TPSA161.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid with MolForge

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Related Compounds

2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid
CID 70432982
2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpropanamide
CID 15660575
dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate
CID 70444887
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid (CID 70516094) is (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid is CC(C)(N)C(=O)NC(=O)[C@](N)(C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is ILAVAMRGXWIWFG-VXLWULRPSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-22(2,24)19(29)26-20(30)23(25,21(31)32-14-16-11-7-4-8-12-16)17(18(27)28)13-15-9-5-3-6-10-15/h3-12,17H,13-14,24-25H2,1-2H3,(H,27,28)(H,26,29,30)/t17?,23-/m0/s1.
What are the key properties of (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid?
(3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 441.48 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[(2-amino-2-methylpropanoyl)carbamoyl]-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 70516094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).