4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid

C17H19NO5 — CID 123432143

IUPAC4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(CC1=CCCc2ccccc21)C(=O)O
InChIInChI=1S/C17H19NO5/c19-15(8-9-16(20)21)18-14(17(22)23)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,6-7,14H,3,5,8-10H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDYKFRBUAJBAFDZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.84
Rot. Bonds7

About 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 123432143) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID123432143
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(CC1=CCCc2ccccc21)C(=O)O
InChIInChI=1S/C17H19NO5/c19-15(8-9-16(20)21)18-14(17(22)23)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,6-7,14H,3,5,8-10H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDYKFRBUAJBAFDZ-UHFFFAOYSA-N
XLogP1.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(3,4-dihydronaphthalen-1-yl)ethylamino]-5-oxopentanoic acid
CID 123293496
(2S)-1-(3,4-dihydronaphthalen-1-yl)propan-2-ol
CID 102513360
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide
CID 163744590
(2R)-2-acetamido-3-(9H-fluoren-3-yl)propanoic acid
CID 125463442
N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide
CID 19004221
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
4-(fluoromethyl)-1,2-dihydronaphthalene
CID 70203270
(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 123432143) is 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(CC1=CCCc2ccccc21)C(=O)O.
What is the InChIKey of 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is DYKFRBUAJBAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c19-15(8-9-16(20)21)18-14(17(22)23)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,6-7,14H,3,5,8-10H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-(3,4-dihydronaphthalen-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123432143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).