(2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid

C16H21NO6 — CID 10925346

IUPAC(2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(=O)OCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-12(18)22-10-6-5-9-14(15(19)20)17-16(21)23-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKeyJPXUBXDXGAEOTQ-AWEZNQCLSA-N
MW323.34 g/mol
LogP2.10
Rot. Bonds9

About (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 10925346) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID10925346
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(=O)OCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-12(18)22-10-6-5-9-14(15(19)20)17-16(21)23-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKeyJPXUBXDXGAEOTQ-AWEZNQCLSA-N
XLogP2.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 10925346) is (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid is CC(=O)OCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is JPXUBXDXGAEOTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO6/c1-12(18)22-10-6-5-9-14(15(19)20)17-16(21)23-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetyloxy-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10925346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).