(2S)-2-(phenylmethoxycarbonylamino)octanoic acid

C16H23NO4 — CID 12876821

IUPAC(2S)-2-(phenylmethoxycarbonylamino)octanoic acid
SMILESCCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-8-11-14(15(18)19)17-16(20)21-12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyPWTXIAIUZAYHGB-AWEZNQCLSA-N
MW293.36 g/mol
LogP3.34
Rot. Bonds9

About (2S)-2-(phenylmethoxycarbonylamino)octanoic acid

(2S)-2-(phenylmethoxycarbonylamino)octanoic acid (PubChem CID 12876821) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)octanoic acid
PubChem CID12876821
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)octanoic acid
SMILESCCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-8-11-14(15(18)19)17-16(20)21-12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyPWTXIAIUZAYHGB-AWEZNQCLSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-(phenylmethoxycarbonylamino)octanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)octanoic acid (CID 12876821) is (2S)-2-(phenylmethoxycarbonylamino)octanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)octanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)octanoic acid is CCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)octanoic acid?
The InChIKey is PWTXIAIUZAYHGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-8-11-14(15(18)19)17-16(20)21-12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)octanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)octanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)octanoic acid is sourced from PubChem (CID 12876821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).