2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid

C10H15NO2 — CID 149153499

IUPAC2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid
SMILESCC1CC=CC=C1CC(N)C(=O)O
InChIInChI=1S/C10H15NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-3,5,7,9H,4,6,11H2,1H3,(H,12,13)
InChIKeyRMODPOXBFVLXME-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.31
Rot. Bonds3

About 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid

2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid (PubChem CID 149153499) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid
PubChem CID149153499
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid
SMILESCC1CC=CC=C1CC(N)C(=O)O
InChIInChI=1S/C10H15NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-3,5,7,9H,4,6,11H2,1H3,(H,12,13)
InChIKeyRMODPOXBFVLXME-UHFFFAOYSA-N
XLogP1.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-amino-1-[amino(methyl)amino]-4-(6-methylcyclohexa-1,3-dien-1-yl)butan-2-ol
CID 144524923
6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774
methyl 2-(6-methylcyclohexa-1,3-dien-1-yl)propanoate
CID 143459698
2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid
CID 163469996
2-amino-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 83837146
6-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 22481425
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2R)-2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55293351
2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55267483
(2S)-2-amino-3-(3H-pyrrol-2-yl)propanoic acid
CID 97169977

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid (CID 149153499) is 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid is CC1CC=CC=C1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid?
The InChIKey is RMODPOXBFVLXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-3,5,7,9H,4,6,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid?
2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid is sourced from PubChem (CID 149153499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).