(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid

C12H22N2O3 — CID 104690934

IUPAC(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
SMILESCCC1CCCCCN1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-10-7-5-4-6-8-14(10)12(17)13-9(2)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10?/m1/s1
InChIKeyHOWXJCBLYVUKDG-YHMJZVADSA-N
MW242.32 g/mol
LogP1.82
Rot. Bonds3

About (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid

(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 104690934) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
PubChem CID104690934
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
SMILESCCC1CCCCCN1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-10-7-5-4-6-8-14(10)12(17)13-9(2)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10?/m1/s1
InChIKeyHOWXJCBLYVUKDG-YHMJZVADSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 104690867
(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
CID 104690935
(2S)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107826455
4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 113441843
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61209577
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methoxybutanoic acid
CID 62480415
2-ethylazepane-1-carbohydrazide
CID 104691127
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
4-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540703
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 61196822
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
1-(2-ethylazepan-1-yl)ethanone
CID 115642380

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid (CID 104690934) is (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid is CCC1CCCCCN1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is HOWXJCBLYVUKDG-YHMJZVADSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-10-7-5-4-6-8-14(10)12(17)13-9(2)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid?
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 104690934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).