3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid

C16H21NO5 — CID 22149896

IUPAC3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
SMILESO=C(O)CC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c18-14(11-15(19)20)9-5-2-6-10-17-16(21)22-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,21)(H,19,20)
InChIKeyDCSWDKMOCVTCGN-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.52
Rot. Bonds10

About 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid

3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid (PubChem CID 22149896) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
PubChem CID22149896
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
SMILESO=C(O)CC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c18-14(11-15(19)20)9-5-2-6-10-17-16(21)22-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,21)(H,19,20)
InChIKeyDCSWDKMOCVTCGN-UHFFFAOYSA-N
XLogP2.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022

Frequently Asked Questions

What is the IUPAC name of 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid?
The IUPAC name of 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid (CID 22149896) is 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid.
What is the SMILES notation for 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid?
The canonical SMILES for 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid is O=C(O)CC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid?
The InChIKey is DCSWDKMOCVTCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-14(11-15(19)20)9-5-2-6-10-17-16(21)22-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,21)(H,19,20).
What are the key properties of 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid?
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid is sourced from PubChem (CID 22149896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).