(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid

C12H23NO2 — CID 68869099

IUPAC(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid
SMILESC[C@@H](CCCC1CCC1)[C@H](N)CC(=O)O
InChIInChI=1S/C12H23NO2/c1-9(11(13)8-12(14)15)4-2-5-10-6-3-7-10/h9-11H,2-8,13H2,1H3,(H,14,15)/t9-,11+/m0/s1
InChIKeyXAAHGONCEDNHFD-GXSJLCMTSA-N
MW213.32 g/mol
LogP2.39
Rot. Bonds7

About (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid

(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid (PubChem CID 68869099) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid
PubChem CID68869099
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid
SMILESC[C@@H](CCCC1CCC1)[C@H](N)CC(=O)O
InChIInChI=1S/C12H23NO2/c1-9(11(13)8-12(14)15)4-2-5-10-6-3-7-10/h9-11H,2-8,13H2,1H3,(H,14,15)/t9-,11+/m0/s1
InChIKeyXAAHGONCEDNHFD-GXSJLCMTSA-N
XLogP2.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5S)-3-amino-8-cyclobutyl-5-methyloctanoic acid
CID 68857473
6-cyclohexyl-3-methylhexanoic acid
CID 165358619
(3R,5R)-3-amino-8-cyclohexyl-5-methyloctanoic acid
CID 68855233
(3S,6R)-3-amino-8-cyclobutyl-6-methyloctanoic acid
CID 68869260
3-amino-8-cyclopentyl-4-ethyl-6-methyloctanoic acid
CID 69267248
4-cyclobutylbutane-1,1-diamine
CID 90300630
3-amino-6-cyclopropyl-4-ethylhexanoic acid
CID 69268127
(3S)-3-amino-4-cyclobutylbutanoic acid
CID 66644622
[(2S)-5-(3-aminocyclohexyl)pentan-2-yl]carbamic acid
CID 69263152
(3S,6S)-3-amino-7-cyclohexyl-6-methylheptanoic acid
CID 68869731
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
(3S)-3-amino-4-cyclopentylbutanoic acid
CID 55254497

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid?
The IUPAC name of (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid (CID 68869099) is (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid.
What is the SMILES notation for (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid?
The canonical SMILES for (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid is C[C@@H](CCCC1CCC1)[C@H](N)CC(=O)O.
What is the InChIKey of (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid?
The InChIKey is XAAHGONCEDNHFD-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(11(13)8-12(14)15)4-2-5-10-6-3-7-10/h9-11H,2-8,13H2,1H3,(H,14,15)/t9-,11+/m0/s1.
What are the key properties of (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid?
(3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-7-cyclobutyl-4-methylheptanoic acid is sourced from PubChem (CID 68869099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).