(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C11H21N3O4 — CID 107145683

IUPAC(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)C(=O)NC)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-5-6-8(10(16)17)14-11(18)13-7(2)9(15)12-3/h7-8H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyYHSWASGKYJEQLX-MQWKRIRWSA-N
MW259.31 g/mol
LogP0.06
Rot. Bonds7

About (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 107145683) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID107145683
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)C(=O)NC)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-5-6-8(10(16)17)14-11(18)13-7(2)9(15)12-3/h7-8H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyYHSWASGKYJEQLX-MQWKRIRWSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566458
2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 54955762
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103997677
(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107146485
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103112638
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 106346582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 107145683) is (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NC(C)C(=O)NC)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is YHSWASGKYJEQLX-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-4-5-6-8(10(16)17)14-11(18)13-7(2)9(15)12-3/h7-8H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 107145683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).