(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid

C10H17NO5 — CID 10537484

IUPAC(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
SMILESCOC(=O)CCCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-7(12)11-8(10(14)15)5-3-4-6-9(13)16-2/h8H,3-6H2,1-2H3,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKeyCOWUQNPBRIIPAV-QMMMGPOBSA-N
MW231.25 g/mol
LogP0.31
Rot. Bonds7

About (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid

(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid (PubChem CID 10537484) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
PubChem CID10537484
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
SMILESCOC(=O)CCCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-7(12)11-8(10(14)15)5-3-4-6-9(13)16-2/h8H,3-6H2,1-2H3,(H,11,12)(H,14,15)/t8-/m0/s1
InChIKeyCOWUQNPBRIIPAV-QMMMGPOBSA-N
XLogP0.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.31
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

dimethyl 2-acetamidononanedioate
CID 71387450
(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid
CID 165351093
2-acetamidotetracosanoic acid
CID 13224380
methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
2,5-diacetamidopentanoic acid
CID 10398396
(2R)-2-hydroxy-9-methoxy-9-oxononanoic acid
CID 129391242
dimethyl 2-methylnonanedioate
CID 560319
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid?
The IUPAC name of (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid (CID 10537484) is (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid?
The canonical SMILES for (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid is COC(=O)CCCC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid?
The InChIKey is COWUQNPBRIIPAV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO5/c1-7(12)11-8(10(14)15)5-3-4-6-9(13)16-2/h8H,3-6H2,1-2H3,(H,11,12)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid?
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid is sourced from PubChem (CID 10537484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).