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

C15H28N2O4 — CID 103159491

IUPAC3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)N1CCCC(C(C)C)CC1)CC(=O)O
InChIInChI=1S/C15H28N2O4/c1-11(2)12-5-4-7-17(8-6-12)15(20)16-10-13(21-3)9-14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyMVONPZLJMGVTEM-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.94
Rot. Bonds6

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

3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 103159491) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
PubChem CID103159491
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)N1CCCC(C(C)C)CC1)CC(=O)O
InChIInChI=1S/C15H28N2O4/c1-11(2)12-5-4-7-17(8-6-12)15(20)16-10-13(21-3)9-14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyMVONPZLJMGVTEM-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 106836750
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 107840142
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
CID 82014265
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 103159359
3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103159678
3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 103159285
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-methoxybutanoic acid
CID 103159355
3-[1-(2-methoxypropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 102699639
3-methoxy-4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 103160151
4-(2-cyclopropylpropanoylamino)-3-methoxybutanoic acid
CID 103153368

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid (CID 103159491) is 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid is COC(CNC(=O)N1CCCC(C(C)C)CC1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is MVONPZLJMGVTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11(2)12-5-4-7-17(8-6-12)15(20)16-10-13(21-3)9-14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid?
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103159491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).