(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid

C16H23NO4 — CID 54094941

IUPAC(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(2)9-16(3,10-14(18)19)17-15(20)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1
InChIKeyMWLPCEZDSSTZQB-INIZCTEOSA-N
MW293.36 g/mol
LogP3.19
Rot. Bonds7

About (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid

(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 54094941) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID54094941
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(2)9-16(3,10-14(18)19)17-15(20)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1
InChIKeyMWLPCEZDSSTZQB-INIZCTEOSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
benzyl N-(1-amino-4-fluoro-2-methylpentan-2-yl)carbamate
CID 126765970
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
CID 126611804
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 54094941) is (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)C[C@@](C)(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is MWLPCEZDSSTZQB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)9-16(3,10-14(18)19)17-15(20)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 54094941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).