2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid

C18H27NO6 — CID 118194605

IUPAC2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCC(NC(=O)OCc1ccccc1)C(OCC)(OCC)C(=O)O
InChIInChI=1S/C18H27NO6/c1-4-10-15(18(16(20)21,24-5-2)25-6-3)19-17(22)23-13-14-11-8-7-9-12-14/h7-9,11-12,15H,4-6,10,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWOCPOKHJVMYOAA-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.94
Rot. Bonds11

About 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid

2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 118194605) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID118194605
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCC(NC(=O)OCc1ccccc1)C(OCC)(OCC)C(=O)O
InChIInChI=1S/C18H27NO6/c1-4-10-15(18(16(20)21,24-5-2)25-6-3)19-17(22)23-13-14-11-8-7-9-12-14/h7-9,11-12,15H,4-6,10,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWOCPOKHJVMYOAA-UHFFFAOYSA-N
XLogP2.94
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1-aminobutyl)carbamate
CID 3840640
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid
CID 141386150
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87244341
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 118194605) is 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid is CCCC(NC(=O)OCc1ccccc1)C(OCC)(OCC)C(=O)O.
What is the InChIKey of 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WOCPOKHJVMYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-4-10-15(18(16(20)21,24-5-2)25-6-3)19-17(22)23-13-14-11-8-7-9-12-14/h7-9,11-12,15H,4-6,10,13H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid?
2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 118194605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).