(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid

C13H24N2O4 — CID 63705569

IUPAC(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1CCOCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-9(2)11(12(16)17)15-13(18)14-8-10-4-6-19-7-5-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m0/s1
InChIKeyXIQVPTQDNGZHNC-ONGXEEELSA-N
MW272.34 g/mol
LogP1.21
Rot. Bonds6

About (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 63705569) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID63705569
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1CCOCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-9(2)11(12(16)17)15-13(18)14-8-10-4-6-19-7-5-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m0/s1
InChIKeyXIQVPTQDNGZHNC-ONGXEEELSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074
3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
CID 114131706
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
CID 124615314
2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
(2S)-3-methyl-2-[(2-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 107419825
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491250
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid (CID 63705569) is (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCC1CCOCC1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is XIQVPTQDNGZHNC-ONGXEEELSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-9(2)11(12(16)17)15-13(18)14-8-10-4-6-19-7-5-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 63705569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).