2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid

C11H21N3O4 — CID 114144558

IUPAC2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCOC(CNC(=O)N1CCCN(C)CC1)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-13-4-3-5-14(7-6-13)11(17)12-8-9(18-2)10(15)16/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyXRCBHNWCTLCRKM-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.57
Rot. Bonds4

About 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid

2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid (PubChem CID 114144558) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
PubChem CID114144558
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
SMILESCOC(CNC(=O)N1CCCN(C)CC1)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-13-4-3-5-14(7-6-13)11(17)12-8-9(18-2)10(15)16/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyXRCBHNWCTLCRKM-UHFFFAOYSA-N
XLogP-0.57
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110671
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229
3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106109942
2-methoxy-3-[(4-propylazepane-1-carbonyl)amino]propanoic acid
CID 106110228
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106110619
4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 82688949
3-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110182
3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 114144778
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid (CID 114144558) is 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid is COC(CNC(=O)N1CCCN(C)CC1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is XRCBHNWCTLCRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-13-4-3-5-14(7-6-13)11(17)12-8-9(18-2)10(15)16/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid?
2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 114144558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).