(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid

C14H26N2O4 — CID 107146447

IUPAC(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC1CCOC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-5-6-11(12(17)18)16-13(19)15-10-7-8-20-14(2,3)9-10/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t10?,11-/m0/s1
InChIKeyYRGLOEDZSKOJAP-DTIOYNMSSA-N
MW286.37 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid

(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid (PubChem CID 107146447) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid
PubChem CID107146447
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC1CCOC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-5-6-11(12(17)18)16-13(19)15-10-7-8-20-14(2,3)9-10/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t10?,11-/m0/s1
InChIKeyYRGLOEDZSKOJAP-DTIOYNMSSA-N
XLogP1.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005796
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 83028517
5-amino-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 83034512
2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 83028431
(2S)-2-(oxolan-3-ylcarbamoylamino)hexanoic acid
CID 107144880
2-[(2,2-diethyloxan-4-yl)carbamoylamino]butanoic acid
CID 83028212
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-2-[(2,2-dimethylcyclohexyl)carbamoylamino]hexanoic acid
CID 107146309
2-(thian-3-ylcarbamoylamino)hexanoic acid
CID 113364262
4-amino-5-[(2,2-dimethyloxan-4-yl)amino]-5-oxopentanoic acid
CID 83032758
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
2-(dicyclopropylmethylcarbamoylamino)hexanoic acid
CID 61480513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid (CID 107146447) is (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NC1CCOC(C)(C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid?
The InChIKey is YRGLOEDZSKOJAP-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-5-6-11(12(17)18)16-13(19)15-10-7-8-20-14(2,3)9-10/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid?
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).