4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid

C13H26N2O4 — CID 107472865

IUPAC4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C(CN)CC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-13(2,3)6-9(7-14)12(18)15-8-10(19-4)5-11(16)17/h9-10H,5-8,14H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyGSXXPMOLQBDNIT-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.60
Rot. Bonds8

About 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid

4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid (PubChem CID 107472865) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid
PubChem CID107472865
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C(CN)CC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-13(2,3)6-9(7-14)12(18)15-8-10(19-4)5-11(16)17/h9-10H,5-8,14H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyGSXXPMOLQBDNIT-UHFFFAOYSA-N
XLogP0.60
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-2-methylpropanoic acid
CID 107472063
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
CID 107471722
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
4-[(2-amino-3-methoxypropanoyl)amino]-3-methoxybutanoic acid
CID 103157306
2-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]pentanoic acid
CID 107472290
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475516
4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid
CID 107146780
4-(2-aminohexanoylamino)-3-methoxybutanoic acid
CID 103157210
4-(3-aminobutanoylamino)-3-methoxybutanoic acid
CID 103156918
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid (CID 107472865) is 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)C(CN)CC(C)(C)C)CC(=O)O.
What is the InChIKey of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid?
The InChIKey is GSXXPMOLQBDNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-13(2,3)6-9(7-14)12(18)15-8-10(19-4)5-11(16)17/h9-10H,5-8,14H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid?
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 107472865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).