6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid

C16H21NO6 — CID 102124237

IUPAC6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCOC(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-2-22-14(18)10-6-9-13(15(19)20)17-16(21)23-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyXFMRAMBFHAHLEI-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.10
Rot. Bonds9

About 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid

6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 102124237) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID102124237
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCOC(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-2-22-14(18)10-6-9-13(15(19)20)17-16(21)23-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyXFMRAMBFHAHLEI-UHFFFAOYSA-N
XLogP2.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
CID 141279539
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 102124237) is 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid is CCOC(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is XFMRAMBFHAHLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-2-22-14(18)10-6-9-13(15(19)20)17-16(21)23-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid?
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 102124237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).