phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate

C15H21NO4 — CID 174326517

IUPACphenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
SMILESCC(C)(C)C(N)CC(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)12(16)9-13(17)20-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3
InChIKeyBVJSXPFGEAOLLK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.63
Rot. Bonds4

About phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate

phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate (PubChem CID 174326517) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
PubChem CID174326517
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namephenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
SMILESCC(C)(C)C(N)CC(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)12(16)9-13(17)20-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3
InChIKeyBVJSXPFGEAOLLK-UHFFFAOYSA-N
XLogP2.63
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl (3S)-3-amino-3-(1-methylcyclopentyl)propanoate
CID 174501892
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
phenylmethoxycarbonyl acetate
CID 88811715
phenylmethoxycarbonyl (3S,4S)-4-amino-6-cyclopropyl-3-hydroxyhexanoate
CID 174379596
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 4-amino-3-methylpentanoate
CID 174893438

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate?
The IUPAC name of phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate (CID 174326517) is phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate.
What is the SMILES notation for phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate?
The canonical SMILES for phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate is CC(C)(C)C(N)CC(=O)OC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate?
The InChIKey is BVJSXPFGEAOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)12(16)9-13(17)20-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3.
What are the key properties of phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate?
phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate has a molecular weight of 279.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate is sourced from PubChem (CID 174326517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).