8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid

C19H27NO6 — CID 102124375

IUPAC8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
SMILESCC(C)OC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6/c1-14(2)26-17(21)12-8-4-7-11-16(18(22)23)20-19(24)25-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyHTCDJAUTAXOMBR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.27
Rot. Bonds11

About 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid

8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid (PubChem CID 102124375) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid.

Molecular Properties

Compound Name8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
PubChem CID102124375
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
SMILESCC(C)OC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6/c1-14(2)26-17(21)12-8-4-7-11-16(18(22)23)20-19(24)25-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyHTCDJAUTAXOMBR-UHFFFAOYSA-N
XLogP3.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.27
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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Related Compounds

6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90003884
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754

Frequently Asked Questions

What is the IUPAC name of 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid?
The IUPAC name of 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid (CID 102124375) is 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid.
What is the SMILES notation for 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid?
The canonical SMILES for 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid is CC(C)OC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid?
The InChIKey is HTCDJAUTAXOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-14(2)26-17(21)12-8-4-7-11-16(18(22)23)20-19(24)25-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid?
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid is sourced from PubChem (CID 102124375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).