(3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one

C14H27NO3 — CID 22874083

IUPAC(3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H](CO)C[C@H](N)[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H27NO3/c1-8(2)10(7-16)5-12(15)13-6-11(9(3)4)14(17)18-13/h8-13,16H,5-7,15H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyFDODDEPGAXIQAV-VOAKCMCISA-N
MW257.37 g/mol
LogP1.56
Rot. Bonds6

About (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 22874083) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
PubChem CID22874083
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H](CO)C[C@H](N)[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H27NO3/c1-8(2)10(7-16)5-12(15)13-6-11(9(3)4)14(17)18-13/h8-13,16H,5-7,15H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyFDODDEPGAXIQAV-VOAKCMCISA-N
XLogP1.56
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 22874083) is (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H](CO)C[C@H](N)[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is FDODDEPGAXIQAV-VOAKCMCISA-N. The full InChI is InChI=1S/C14H27NO3/c1-8(2)10(7-16)5-12(15)13-6-11(9(3)4)14(17)18-13/h8-13,16H,5-7,15H2,1-4H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 257.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S,3S)-1-amino-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 22874083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).