2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid

C13H25N3O4 — CID 61452543

IUPAC2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)CC(=O)NCCC)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-6-7-10(12(18)19)15-13(20)16(3)9-11(17)14-8-5-2/h10H,4-9H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyWOHBSGATYCKRKS-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.80
Rot. Bonds9

About 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid

2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid (PubChem CID 61452543) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
PubChem CID61452543
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)CC(=O)NCCC)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-6-7-10(12(18)19)15-13(20)16(3)9-11(17)14-8-5-2/h10H,4-9H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyWOHBSGATYCKRKS-UHFFFAOYSA-N
XLogP0.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
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 ≤ 103

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Related Compounds

2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910027
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 61452367
2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid
CID 61198544
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
4-[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541817

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid?
The IUPAC name of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid (CID 61452543) is 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid is CCCCC(NC(=O)N(C)CC(=O)NCCC)C(=O)O.
What is the InChIKey of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid?
The InChIKey is WOHBSGATYCKRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-6-7-10(12(18)19)15-13(20)16(3)9-11(17)14-8-5-2/h10H,4-9H2,1-3H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid?
2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 61452543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).