2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid

C18H27NO4 — CID 154079830

IUPAC2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid
SMILESCCCCOC(=O)NC(C(=O)O)C(C)(C)CCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-4-5-13-23-17(22)19-15(16(20)21)18(2,3)12-11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOTLWDTOCPMEPKB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.62
Rot. Bonds9

About 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid

2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid (PubChem CID 154079830) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid
PubChem CID154079830
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid
SMILESCCCCOC(=O)NC(C(=O)O)C(C)(C)CCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-4-5-13-23-17(22)19-15(16(20)21)18(2,3)12-11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOTLWDTOCPMEPKB-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-(5-phenylpentyl)carbamate
CID 69404409
butyl 2-(2-phenylethylamino)acetate
CID 60679601
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid (CID 154079830) is 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid is CCCCOC(=O)NC(C(=O)O)C(C)(C)CCc1ccccc1.
What is the InChIKey of 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid?
The InChIKey is OTLWDTOCPMEPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-5-13-23-17(22)19-15(16(20)21)18(2,3)12-11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid?
2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3,3-dimethyl-5-phenylpentanoic acid is sourced from PubChem (CID 154079830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).