4-(3-aminobutanoylamino)-3-methoxybutanoic acid

C9H18N2O4 — CID 103156918

IUPAC4-(3-aminobutanoylamino)-3-methoxybutanoic acid
SMILESCOC(CNC(=O)CC(C)N)CC(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(10)3-8(12)11-5-7(15-2)4-9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMWNONFIQDFPQOZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.67
Rot. Bonds7

About 4-(3-aminobutanoylamino)-3-methoxybutanoic acid

4-(3-aminobutanoylamino)-3-methoxybutanoic acid (PubChem CID 103156918) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(3-aminobutanoylamino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(3-aminobutanoylamino)-3-methoxybutanoic acid
PubChem CID103156918
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name4-(3-aminobutanoylamino)-3-methoxybutanoic acid
SMILESCOC(CNC(=O)CC(C)N)CC(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(10)3-8(12)11-5-7(15-2)4-9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMWNONFIQDFPQOZ-UHFFFAOYSA-N
XLogP-0.67
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
3-amino-N-(2-methoxypropyl)butanamide
CID 102695030
4-[(2-amino-3-methoxypropanoyl)amino]-3-methoxybutanoic acid
CID 103157306
3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 103153072
4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid
CID 107146780
4-(2-aminohexanoylamino)-3-methoxybutanoic acid
CID 103157210
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303
3-methoxy-4-(sulfamoylamino)butanoic acid
CID 103153567
4-(2-cyclopropylpropanoylamino)-3-methoxybutanoic acid
CID 103153368
4-[[2-(cyclopropylmethylamino)acetyl]amino]-3-methoxybutanoic acid
CID 103156988

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutanoylamino)-3-methoxybutanoic acid?
The IUPAC name of 4-(3-aminobutanoylamino)-3-methoxybutanoic acid (CID 103156918) is 4-(3-aminobutanoylamino)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(3-aminobutanoylamino)-3-methoxybutanoic acid?
The canonical SMILES for 4-(3-aminobutanoylamino)-3-methoxybutanoic acid is COC(CNC(=O)CC(C)N)CC(=O)O.
What is the InChIKey of 4-(3-aminobutanoylamino)-3-methoxybutanoic acid?
The InChIKey is MWNONFIQDFPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6(10)3-8(12)11-5-7(15-2)4-9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-(3-aminobutanoylamino)-3-methoxybutanoic acid?
4-(3-aminobutanoylamino)-3-methoxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutanoylamino)-3-methoxybutanoic acid is sourced from PubChem (CID 103156918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).