(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid

C13H25N3O4 — CID 107145710

IUPAC(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)C(=O)NCCC)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-6-7-10(12(18)19)16-13(20)15-9(3)11(17)14-8-5-2/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)/t9?,10-/m0/s1
InChIKeyQHYUYBKCNGOLGL-AXDSSHIGSA-N
MW287.36 g/mol
LogP0.84
Rot. Bonds9

About (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid

(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 107145710) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
PubChem CID107145710
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)C(=O)NCCC)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-6-7-10(12(18)19)16-13(20)15-9(3)11(17)14-8-5-2/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)/t9?,10-/m0/s1
InChIKeyQHYUYBKCNGOLGL-AXDSSHIGSA-N
XLogP0.84
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
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-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567519
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2R)-2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567522
2-(propan-2-ylcarbamoylamino)-N-propylpropanamide
CID 115579917
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103112638
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid (CID 107145710) is (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NC(C)C(=O)NCCC)C(=O)O.
What is the InChIKey of (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is QHYUYBKCNGOLGL-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-6-7-10(12(18)19)16-13(20)15-9(3)11(17)14-8-5-2/h9-10H,4-8H2,1-3H3,(H,14,17)(H,18,19)(H2,15,16,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid?
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 107145710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).