4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid

C11H22N2O3 — CID 62324292

IUPAC4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
SMILESCNC(=O)CCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3/c1-9(2)13(7-4-5-11(15)16)8-6-10(14)12-3/h9H,4-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyDPXNZQWDKZFRAQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.70
Rot. Bonds8

About 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid

4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid (PubChem CID 62324292) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
PubChem CID62324292
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
SMILESCNC(=O)CCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3/c1-9(2)13(7-4-5-11(15)16)8-6-10(14)12-3/h9H,4-8H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyDPXNZQWDKZFRAQ-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
3-[2-hydroxypropyl(propan-2-yl)amino]-N-methylpropanamide
CID 111107973
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
CID 65058433
3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
CID 65097829
3-[ethyl-[4-(methylamino)-4-oxobutyl]amino]butanoic acid
CID 63892314
3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
CID 104648419
3-[3-methylbutyl(propan-2-yl)amino]propanoic acid
CID 60840337
4-[(3-methyl-2-propan-2-ylbutyl)-propan-2-ylamino]butanoic acid
CID 114282079
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
CID 104808716
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid (CID 62324292) is 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid is CNC(=O)CCN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid?
The InChIKey is DPXNZQWDKZFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-9(2)13(7-4-5-11(15)16)8-6-10(14)12-3/h9H,4-8H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid?
4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 62324292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).