4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid

C13H27N3O3 — CID 81069065

IUPAC4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
SMILESCCN(CC)CC(C)NC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H27N3O3/c1-5-16(6-2)9-11(4)15-13(19)14-8-10(3)7-12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyGXCXXVMNMAQVOH-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.13
Rot. Bonds9

About 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid

4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 81069065) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
PubChem CID81069065
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
SMILESCCN(CC)CC(C)NC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H27N3O3/c1-5-16(6-2)9-11(4)15-13(19)14-8-10(3)7-12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyGXCXXVMNMAQVOH-UHFFFAOYSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82937416
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
(2R)-4-amino-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107827361
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 81072308
(2S)-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63305211
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
N-[1-(diethylamino)propan-2-yl]-2-methyl-3-(methylamino)propanamide
CID 79202231
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762

Frequently Asked Questions

What is the IUPAC name of 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid (CID 81069065) is 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid is CCN(CC)CC(C)NC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is GXCXXVMNMAQVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-16(6-2)9-11(4)15-13(19)14-8-10(3)7-12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid?
4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(diethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81069065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).