2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid

C14H26N2O4 — CID 106110229

IUPAC2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
SMILESCOC(CNC(=O)N1CCCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(2)11-5-4-7-16(8-6-11)14(19)15-9-12(20-3)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNFOUEMSDHAOFGB-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.55
Rot. Bonds5

About 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid

2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 106110229) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
PubChem CID106110229
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
SMILESCOC(CNC(=O)N1CCCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(2)11-5-4-7-16(8-6-11)14(19)15-9-12(20-3)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNFOUEMSDHAOFGB-UHFFFAOYSA-N
XLogP1.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106110619
2-methoxy-3-[(4-propylazepane-1-carbonyl)amino]propanoic acid
CID 106110228
(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 107840142
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 114144558
3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106109942
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
CID 82014265
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110671
3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 114144778
3-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110182
3-[(1-acetylpiperidine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144299

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid (CID 106110229) is 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid is COC(CNC(=O)N1CCCC(C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is NFOUEMSDHAOFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10(2)11-5-4-7-16(8-6-11)14(19)15-9-12(20-3)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid?
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 106110229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).