6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid

C14H18ClNO4 — CID 57274050

IUPAC6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid
SMILESNC(CCCCC(=O)O)C(=O)OCc1ccccc1Cl
InChIInChI=1S/C14H18ClNO4/c15-11-6-2-1-5-10(11)9-20-14(19)12(16)7-3-4-8-13(17)18/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,18)
InChIKeyKMXZGRYHSPAXEZ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.36
Rot. Bonds8

About 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid

6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid (PubChem CID 57274050) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid.

Molecular Properties

Compound Name6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid
PubChem CID57274050
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid
SMILESNC(CCCCC(=O)O)C(=O)OCc1ccccc1Cl
InChIInChI=1S/C14H18ClNO4/c15-11-6-2-1-5-10(11)9-20-14(19)12(16)7-3-4-8-13(17)18/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,18)
InChIKeyKMXZGRYHSPAXEZ-UHFFFAOYSA-N
XLogP2.36
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl (2S)-2-amino-4-hydroxybutanoate
CID 107825335
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129
(6R)-6-amino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 96559700
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(2-chlorophenyl)methyl (2S)-3-amino-2-hydroxypropanoate
CID 107837533
(2-chlorophenyl)methyl 2-amino-2-cyclopropylacetate
CID 62697560
6-amino-7-aminooxy-7-oxoheptanoic acid
CID 87229165
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid?
The IUPAC name of 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid (CID 57274050) is 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid.
What is the SMILES notation for 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid?
The canonical SMILES for 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid is NC(CCCCC(=O)O)C(=O)OCc1ccccc1Cl.
What is the InChIKey of 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid?
The InChIKey is KMXZGRYHSPAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c15-11-6-2-1-5-10(11)9-20-14(19)12(16)7-3-4-8-13(17)18/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,18).
What are the key properties of 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid?
6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid is sourced from PubChem (CID 57274050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).