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

C14H27N3O4 — CID 107146485

IUPAC(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-6-7-8-10(12(19)20)16-13(21)15-9(2)11(18)17-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9?,10-/m0/s1
InChIKeyXDRKXTPHGCRGAA-AXDSSHIGSA-N
MW301.39 g/mol
LogP1.23
Rot. Bonds7

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

(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 107146485) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID107146485
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-6-7-8-10(12(19)20)16-13(21)15-9(2)11(18)17-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9?,10-/m0/s1
InChIKeyXDRKXTPHGCRGAA-AXDSSHIGSA-N
XLogP1.23
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103997677
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 103997676
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
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
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 107146485) is (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NC(C)C(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is XDRKXTPHGCRGAA-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-6-7-8-10(12(19)20)16-13(21)15-9(2)11(18)17-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).