6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid

C16H23NO4 — CID 57011998

IUPAC6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
SMILESCC(CCCCC(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(8-6-7-11-15(18)19)17(2)16(20)21-12-14-9-4-3-5-10-14/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,18,19)
InChIKeyGOTZAECHGVBWEX-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.29
Rot. Bonds8

About 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid

6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid (PubChem CID 57011998) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
PubChem CID57011998
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
SMILESCC(CCCCC(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(8-6-7-11-15(18)19)17(2)16(20)21-12-14-9-4-3-5-10-14/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,18,19)
InChIKeyGOTZAECHGVBWEX-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
CID 89147971
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid?
The IUPAC name of 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid (CID 57011998) is 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid.
What is the SMILES notation for 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid?
The canonical SMILES for 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid is CC(CCCCC(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid?
The InChIKey is GOTZAECHGVBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(8-6-7-11-15(18)19)17(2)16(20)21-12-14-9-4-3-5-10-14/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,18,19).
What are the key properties of 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid?
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid is sourced from PubChem (CID 57011998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).