(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid

C13H24N2O5 — CID 81204288

IUPAC(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CC(CO)OCC1C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-4-8(2)11(12(17)18)14-13(19)15-5-10(6-16)20-7-9(15)3/h8-11,16H,4-7H2,1-3H3,(H,14,19)(H,17,18)/t8-,9?,10?,11-/m0/s1
InChIKeyOETMMMUFCZQRDJ-PMUOWJKOSA-N
MW288.34 g/mol
LogP0.28
Rot. Bonds5

About (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 81204288) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid
PubChem CID81204288
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CC(CO)OCC1C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-4-8(2)11(12(17)18)14-13(19)15-5-10(6-16)20-7-9(15)3/h8-11,16H,4-7H2,1-3H3,(H,14,19)(H,17,18)/t8-,9?,10?,11-/m0/s1
InChIKeyOETMMMUFCZQRDJ-PMUOWJKOSA-N
XLogP0.28
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid (CID 81204288) is (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CC(CO)OCC1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is OETMMMUFCZQRDJ-PMUOWJKOSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-4-8(2)11(12(17)18)14-13(19)15-5-10(6-16)20-7-9(15)3/h8-11,16H,4-7H2,1-3H3,(H,14,19)(H,17,18)/t8-,9?,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 81204288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).