5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid

C16H23NO4 — CID 65495181

IUPAC5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
SMILESCC(C)CC(CNC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-12(2)8-14(9-15(18)19)10-17-16(20)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyJJALVQQKHMZVLW-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.05
Rot. Bonds8

About 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid

5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid (PubChem CID 65495181) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
PubChem CID65495181
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
SMILESCC(C)CC(CNC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-12(2)8-14(9-15(18)19)10-17-16(20)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyJJALVQQKHMZVLW-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
CID 10341588

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid?
The IUPAC name of 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid (CID 65495181) is 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid.
What is the SMILES notation for 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid?
The canonical SMILES for 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid is CC(C)CC(CNC(=O)OCc1ccccc1)CC(=O)O.
What is the InChIKey of 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid?
The InChIKey is JJALVQQKHMZVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)8-14(9-15(18)19)10-17-16(20)21-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid?
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid is sourced from PubChem (CID 65495181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).