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

C14H18ClNO3 — CID 117456121

IUPAC2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cc2c(c1Cl)CCCC2
InChIInChI=1S/C14H18ClNO3/c1-19-13-9(7-11(16)14(17)18)6-8-4-2-3-5-10(8)12(13)15/h6,11H,2-5,7,16H2,1H3,(H,17,18)
InChIKeyDQRKSTSTPNOIIT-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.18
Rot. Bonds4

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

2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (PubChem CID 117456121) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
PubChem CID117456121
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cc2c(c1Cl)CCCC2
InChIInChI=1S/C14H18ClNO3/c1-19-13-9(7-11(16)14(17)18)6-8-4-2-3-5-10(8)12(13)15/h6,11H,2-5,7,16H2,1H3,(H,17,18)
InChIKeyDQRKSTSTPNOIIT-UHFFFAOYSA-N
XLogP2.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117447869
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine
CID 117392802
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
2-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117390078
N-[(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]hydroxylamine
CID 117327723
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271
2-amino-3-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (CID 117456121) is 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is COc1c(CC(N)C(=O)O)cc2c(c1Cl)CCCC2.
What is the InChIKey of 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The InChIKey is DQRKSTSTPNOIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-19-13-9(7-11(16)14(17)18)6-8-4-2-3-5-10(8)12(13)15/h6,11H,2-5,7,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 117456121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).