2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid

C14H25N3O4 — CID 65300289

IUPAC2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CN1CCCC1)NC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10(9-17-6-4-5-7-17)15-13(21)16-11(18)8-14(2,3)12(19)20/h10H,4-9H2,1-3H3,(H,19,20)(H2,15,16,18,21)
InChIKeyHFWQZJGRBCKNTE-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.80
Rot. Bonds6

About 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid

2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 65300289) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID65300289
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CN1CCCC1)NC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10(9-17-6-4-5-7-17)15-13(21)16-11(18)8-14(2,3)12(19)20/h10H,4-9H2,1-3H3,(H,19,20)(H2,15,16,18,21)
InChIKeyHFWQZJGRBCKNTE-UHFFFAOYSA-N
XLogP0.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 65300238
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 104828621
4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76905443
4-(1-ethoxypropan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65301594
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300087
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502
2-[2-oxo-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethyl]sulfanylacetic acid
CID 104569748
2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
3-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953755
1-propyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590520

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 65300289) is 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(CN1CCCC1)NC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is HFWQZJGRBCKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10(9-17-6-4-5-7-17)15-13(21)16-11(18)8-14(2,3)12(19)20/h10H,4-9H2,1-3H3,(H,19,20)(H2,15,16,18,21).
What are the key properties of 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 65300289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).