3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

C13H16ClNO2 — CID 117387277

IUPAC3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESNCC(C(=O)O)c1cc(Cl)c2c(c1)CCCC2
InChIInChI=1S/C13H16ClNO2/c14-12-6-9(11(7-15)13(16)17)5-8-3-1-2-4-10(8)12/h5-6,11H,1-4,7,15H2,(H,16,17)
InChIKeyGMLLHKIXVQULQN-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.35
Rot. Bonds3

About 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (PubChem CID 117387277) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
PubChem CID117387277
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESNCC(C(=O)O)c1cc(Cl)c2c(c1)CCCC2
InChIInChI=1S/C13H16ClNO2/c14-12-6-9(11(7-15)13(16)17)5-8-3-1-2-4-10(8)12/h5-6,11H,1-4,7,15H2,(H,16,17)
InChIKeyGMLLHKIXVQULQN-UHFFFAOYSA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117425255
3-amino-1-(7-chloro-2,3-dihydro-1H-inden-5-yl)propan-1-ol
CID 84690193
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
ethyl 2-(7-chloro-2,3-dihydro-1H-inden-5-yl)-2-hydroxyacetate
CID 117389947
1-(7-chloro-2,3-dihydro-1H-inden-5-yl)ethanol
CID 84667304
(1R)-1-(7-chloro-2,3-dihydro-1H-inden-5-yl)ethanamine
CID 130682579
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
CID 117420690
3-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 117321154
3-amino-2-(3-hydroxy-4,5-dimethylphenyl)propanoic acid
CID 117298581
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
CID 117456082
3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117425398

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (CID 117387277) is 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is NCC(C(=O)O)c1cc(Cl)c2c(c1)CCCC2.
What is the InChIKey of 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The InChIKey is GMLLHKIXVQULQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-6-9(11(7-15)13(16)17)5-8-3-1-2-4-10(8)12/h5-6,11H,1-4,7,15H2,(H,16,17).
What are the key properties of 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 117387277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).