2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid

C12H23N3O4 — CID 113408715

IUPAC2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NC(C)C(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-5-9(11(17)18)14-12(19)13-8(4)10(16)15(6-2)7-3/h8-9H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)
InChIKeyBIVNWHXXYJOFFT-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.41
Rot. Bonds7

About 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid

2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid (PubChem CID 113408715) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
PubChem CID113408715
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NC(C)C(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-5-9(11(17)18)14-12(19)13-8(4)10(16)15(6-2)7-3/h8-9H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)
InChIKeyBIVNWHXXYJOFFT-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103112496
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112551
(2R)-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]butanedioic acid
CID 103112614
(2S)-3-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-hydroxypropanoic acid
CID 107840915
2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 113363699
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103997676
(2R)-N,N-diethyl-2-[[(2R)-1-methoxypropan-2-yl]carbamoylamino]propanamide
CID 95346439
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-hydroxybutanoic acid
CID 103112573
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103112638
4-amino-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 103112595

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid (CID 113408715) is 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid is CCC(NC(=O)NC(C)C(=O)N(CC)CC)C(=O)O.
What is the InChIKey of 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is BIVNWHXXYJOFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-9(11(17)18)14-12(19)13-8(4)10(16)15(6-2)7-3/h8-9H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid?
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 113408715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).