(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

C15H21NO4 — CID 146168448

IUPAC(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCC[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-9-15(2,10-13(17)18)16-14(19)20-11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyUMMKTUSXSZWINC-HNNXBMFYSA-N
MW279.34 g/mol
LogP2.95
Rot. Bonds7

About (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 146168448) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID146168448
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCC[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-9-15(2,10-13(17)18)16-14(19)20-11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyUMMKTUSXSZWINC-HNNXBMFYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
CID 126611804
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
benzyl N-(1-amino-4-fluoro-2-methylpentan-2-yl)carbamate
CID 126765970
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 146168448) is (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid is CCC[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is UMMKTUSXSZWINC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-9-15(2,10-13(17)18)16-14(19)20-11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,16,19)(H,17,18)/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 146168448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).