(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid

C9H11NO2 — CID 66995721

IUPAC(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
SMILESN[C@@H](Cc1cccc[13cH]1)C(=O)O
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i4+1
InChIKeyCOLNVLDHVKWLRT-QLEZJJNHSA-N
MW166.18 g/mol
LogP0.64
Rot. Bonds3

About (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid (PubChem CID 66995721) has the molecular formula C9H11NO2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
PubChem CID66995721
Molecular FormulaC9H11NO2
Molecular Weight166.18 g/mol
Exact Mass166.08
IUPAC Name(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
SMILESN[C@@H](Cc1cccc[13cH]1)C(=O)O
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i4+1
InChIKeyCOLNVLDHVKWLRT-QLEZJJNHSA-N
XLogP0.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid (CID 66995721) is (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid is N[C@@H](Cc1cccc[13cH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid?
The InChIKey is COLNVLDHVKWLRT-QLEZJJNHSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i4+1.
What are the key properties of (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid?
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid is sourced from PubChem (CID 66995721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).