2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid

C12H23N3O4 — CID 106346582

IUPAC2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NC(C(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-5-6-8(11(17)18)14-12(19)15-9(7(2)3)10(13)16/h7-9H,4-6H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyDIIXDHMRFYBKBW-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.44
Rot. Bonds8

About 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid

2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid (PubChem CID 106346582) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
PubChem CID106346582
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NC(C(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-5-6-8(11(17)18)14-12(19)15-9(7(2)3)10(13)16/h7-9H,4-6H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyDIIXDHMRFYBKBW-UHFFFAOYSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114176530
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 106346749
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107827459
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid (CID 106346582) is 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid is CCCCC(NC(=O)NC(C(N)=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?
The InChIKey is DIIXDHMRFYBKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-5-6-8(11(17)18)14-12(19)15-9(7(2)3)10(13)16/h7-9H,4-6H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 106346582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).