2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C19H33NO4 — CID 120533750

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(NC(=O)C1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C19H33NO4/c1-19(2,3)24-11-10-16(18(22)23)20-17(21)15-9-8-13-6-4-5-7-14(13)12-15/h13-16H,4-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyMSWRIDFGARVWAI-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.37
Rot. Bonds6

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 120533750) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID120533750
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(NC(=O)C1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C19H33NO4/c1-19(2,3)24-11-10-16(18(22)23)20-17(21)15-9-8-13-6-4-5-7-14(13)12-15/h13-16H,4-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyMSWRIDFGARVWAI-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107724
N-(1-hydroxypentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 115767243
N-(1-amino-4-methylpentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 106356963
2-cyclopentyl-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590816
4-[(2-methylpropan-2-yl)oxy]-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120689181
2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 55076337
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-3-methoxy-2-methylpropanoic acid
CID 120531853
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 120533750) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OCCC(NC(=O)C1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is MSWRIDFGARVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-19(2,3)24-11-10-16(18(22)23)20-17(21)15-9-8-13-6-4-5-7-14(13)12-15/h13-16H,4-12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 339.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 120533750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).