2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C15H29NO6 — CID 163676087

IUPAC2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCOC(O)(CCC)CN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO6/c1-6-8-15(20,21-9-7-2)11-16(10-12(17)18)13(19)22-14(3,4)5/h20H,6-11H2,1-5H3,(H,17,18)
InChIKeyJGVILRNOXFMTHR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.22
Rot. Bonds9

About 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 163676087) has the molecular formula C15H29NO6 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID163676087
Molecular FormulaC15H29NO6
Molecular Weight319.40 g/mol
Exact Mass319.20
IUPAC Name2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCOC(O)(CCC)CN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO6/c1-6-8-15(20,21-9-7-2)11-16(10-12(17)18)13(19)22-14(3,4)5/h20H,6-11H2,1-5H3,(H,17,18)
InChIKeyJGVILRNOXFMTHR-UHFFFAOYSA-N
XLogP2.22
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.22
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

acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 142195127
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl-formylamino]acetic acid
CID 90330196
2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 165350727
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 10562427
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N,N-dipentylcarbamate
CID 65142743
2-[2-cyclopentylideneethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 174388084
2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]acetic acid
CID 121439864

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 163676087) is 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCOC(O)(CCC)CN(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is JGVILRNOXFMTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO6/c1-6-8-15(20,21-9-7-2)11-16(10-12(17)18)13(19)22-14(3,4)5/h20H,6-11H2,1-5H3,(H,17,18).
What are the key properties of 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 319.40 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-propoxypentyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 163676087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).