2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid

C13H16ClNO3 — CID 117427442

IUPAC2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
SMILESCc1c2c(c(Cl)c(O)c1C(N)C(=O)O)CCCC2
InChIInChI=1S/C13H16ClNO3/c1-6-7-4-2-3-5-8(7)10(14)12(16)9(6)11(15)13(17)18/h11,16H,2-5,15H2,1H3,(H,17,18)
InChIKeyBVHSSVAQNXJREQ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.32
Rot. Bonds2

About 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid

2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid (PubChem CID 117427442) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
PubChem CID117427442
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
SMILESCc1c2c(c(Cl)c(O)c1C(N)C(=O)O)CCCC2
InChIInChI=1S/C13H16ClNO3/c1-6-7-4-2-3-5-8(7)10(14)12(16)9(6)11(15)13(17)18/h11,16H,2-5,15H2,1H3,(H,17,18)
InChIKeyBVHSSVAQNXJREQ-UHFFFAOYSA-N
XLogP2.32
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117425370
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
CID 117425126
2-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid
CID 84780235
2-amino-2-(3-hydroxy-2,4,6-trimethylphenyl)acetic acid
CID 84780586
2-amino-2-(5-hydroxy-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetic acid
CID 117447616
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
(2S)-2-amino-2-(4-hydroxy-2,6-dimethylphenyl)acetic acid
CID 14550068
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
CID 66512428
2-amino-2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 84783100
2-amino-2-(2-chloro-6-hydroxy-4-methylphenyl)acetic acid
CID 84784304
1-chloro-4-methyl-3-[2-(methylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117387833
1-chloro-3-[(methoxyamino)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117392757

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid?
The IUPAC name of 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid (CID 117427442) is 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid?
The canonical SMILES for 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid is Cc1c2c(c(Cl)c(O)c1C(N)C(=O)O)CCCC2.
What is the InChIKey of 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid?
The InChIKey is BVHSSVAQNXJREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-6-7-4-2-3-5-8(7)10(14)12(16)9(6)11(15)13(17)18/h11,16H,2-5,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid?
2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid is sourced from PubChem (CID 117427442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).