2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid

C17H23NO3 — CID 82100355

IUPAC2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid
SMILESCCC(NC(C)C(=O)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-15(17(20)21)18-11(2)16(19)14-9-8-12-6-4-5-7-13(12)10-14/h8-11,15,18H,3-7H2,1-2H3,(H,20,21)
InChIKeyJWQHAVZANQWCNJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.59
Rot. Bonds6

About 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid

2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid (PubChem CID 82100355) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid
PubChem CID82100355
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid
SMILESCCC(NC(C)C(=O)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-15(17(20)21)18-11(2)16(19)14-9-8-12-6-4-5-7-13(12)10-14/h8-11,15,18H,3-7H2,1-2H3,(H,20,21)
InChIKeyJWQHAVZANQWCNJ-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100133
(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
2-[[1-oxo-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-yl]amino]pentanoic acid
CID 82257819
1-(2,3-dihydro-1H-inden-5-yl)-2-(propylamino)propan-1-one
CID 82101131
N-[(2S)-butan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95358601
3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922913
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 114873964
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189

Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid (CID 82100355) is 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid is CCC(NC(C)C(=O)c1ccc2c(c1)CCCC2)C(=O)O.
What is the InChIKey of 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid?
The InChIKey is JWQHAVZANQWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-15(17(20)21)18-11(2)16(19)14-9-8-12-6-4-5-7-13(12)10-14/h8-11,15,18H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid?
2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82100355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).