3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid

C12H22N2O4 — CID 66166177

IUPAC3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCCC1CCCN(C(=O)NCC(O)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-9-4-3-6-14(7-5-9)12(18)13-8-10(15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyKGVGEQNWCQOCRC-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.65
Rot. Bonds4

About 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid

3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 66166177) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
PubChem CID66166177
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCCC1CCCN(C(=O)NCC(O)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-9-4-3-6-14(7-5-9)12(18)13-8-10(15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyKGVGEQNWCQOCRC-UHFFFAOYSA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 107840142
(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107839970
N,4-diethylazepane-1-carboxamide
CID 89043568
(2S)-3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 107838219
3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 66165088
(2S)-3-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-2-hydroxypropanoic acid
CID 114007350
2-hydroxy-3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 66167975
3-[(4-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66164892
(2S)-2-hydroxy-3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 107840674
(2S)-3-[(3-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 107839176
(2S)-2-hydroxy-3-[(3-propoxypiperidine-1-carbonyl)amino]propanoic acid
CID 107839175
2-methoxy-3-[(4-propylazepane-1-carbonyl)amino]propanoic acid
CID 106110228

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid (CID 66166177) is 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid is CCC1CCCN(C(=O)NCC(O)C(=O)O)CC1.
What is the InChIKey of 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is KGVGEQNWCQOCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-9-4-3-6-14(7-5-9)12(18)13-8-10(15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid?
3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66166177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).