(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol

C18H30N2O3 — CID 24864009

IUPAC(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(C)C1.C[C@H](N)C(=O)O
InChIInChI=1S/C15H23NO.C3H7NO2/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;1-2(4)3(5)6/h6-8,11,17H,3-5,9-10,12H2,1-2H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyJLMZKGMMSVIIPK-WNQIDUERSA-N
MW322.45 g/mol
LogP2.57
Rot. Bonds3

About (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol

(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol (PubChem CID 24864009) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
PubChem CID24864009
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(C)C1.C[C@H](N)C(=O)O
InChIInChI=1S/C15H23NO.C3H7NO2/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;1-2(4)3(5)6/h6-8,11,17H,3-5,9-10,12H2,1-2H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyJLMZKGMMSVIIPK-WNQIDUERSA-N
XLogP2.57
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 68618319
3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
CID 24827759
3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
CID 74326941
3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
CID 130244451
3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
CID 141358360
ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
CID 88985899
3-[(3S)-1,3-dimethylazepan-3-yl]phenol
CID 143979159
3-[(3R)-1,3-dimethylazepan-3-yl]phenol
CID 143979161
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
(2S)-2-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]-3-methylbutanoic acid
CID 59571337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol?
The IUPAC name of (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol (CID 24864009) is (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol.
What is the SMILES notation for (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol?
The canonical SMILES for (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol is CCC1(c2cccc(O)c2)CCCCN(C)C1.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol?
The InChIKey is JLMZKGMMSVIIPK-WNQIDUERSA-N. The full InChI is InChI=1S/C15H23NO.C3H7NO2/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;1-2(4)3(5)6/h6-8,11,17H,3-5,9-10,12H2,1-2H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol?
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol has a molecular weight of 322.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol is sourced from PubChem (CID 24864009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).