(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid

C16H23NO4 — CID 90326409

IUPAC(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-4-10-14(15(18)19)12(2)17-16(20)21-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,19)/t12-,14+/m0/s1
InChIKeyIJNLWXSRFWFWBV-GXTWGEPZSA-N
MW293.36 g/mol
LogP3.19
Rot. Bonds8

About (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid

(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid (PubChem CID 90326409) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
PubChem CID90326409
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-4-10-14(15(18)19)12(2)17-16(20)21-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,19)/t12-,14+/m0/s1
InChIKeyIJNLWXSRFWFWBV-GXTWGEPZSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 67840637
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(1-aminobutyl)carbamate
CID 3840640
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid?
The IUPAC name of (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid (CID 90326409) is (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid is CCCC[C@@H](C(=O)O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid?
The InChIKey is IJNLWXSRFWFWBV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-4-10-14(15(18)19)12(2)17-16(20)21-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid?
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid is sourced from PubChem (CID 90326409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).