4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid

C13H25N3O4 — CID 28745891

IUPAC4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(C)N(CCNC(=O)NC(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4/c1-9(2)16(10(3)4)8-7-14-13(20)15-11(17)5-6-12(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)(H2,14,15,17,20)
InChIKeyQJLNUWCKLHDYOT-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.80
Rot. Bonds8

About 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid

4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 28745891) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID28745891
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(C)N(CCNC(=O)NC(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4/c1-9(2)16(10(3)4)8-7-14-13(20)15-11(17)5-6-12(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)(H2,14,15,17,20)
InChIKeyQJLNUWCKLHDYOT-UHFFFAOYSA-N
XLogP0.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 82846283
4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)butanoic acid
CID 104762323
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-hydroxyethyl)urea
CID 110894307
4-oxo-4-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 43552577
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
4-(3-methoxypropylcarbamoylamino)-4-oxobutanoic acid
CID 43153371
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
4-[2-(ethylsulfamoyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106340043
N-[2-[di(propan-2-yl)amino]ethyl]-3-oxobutanamide
CID 18071565
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
CID 4984668
4-(2,2-dimethylpropylcarbamoylamino)-4-oxobutanoic acid
CID 61166887
1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
CID 87451578

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid (CID 28745891) is 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid is CC(C)N(CCNC(=O)NC(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is QJLNUWCKLHDYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(2)16(10(3)4)8-7-14-13(20)15-11(17)5-6-12(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid?
4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).