(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid

C15H27NO6 — CID 86718371

IUPAC(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid
SMILESC[C@H](CO[C@H]1CCOC1)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-10(8-21-11-6-7-20-9-11)12(13(17)18)16(5)14(19)22-15(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,18)/t10-,11+,12+/m1/s1
InChIKeyLGJUXHFPSCPTNG-WOPDTQHZSA-N
MW317.38 g/mol
LogP1.75
Rot. Bonds6

About (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid

(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid (PubChem CID 86718371) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid
PubChem CID86718371
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid
SMILESC[C@H](CO[C@H]1CCOC1)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-10(8-21-11-6-7-20-9-11)12(13(17)18)16(5)14(19)22-15(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,18)/t10-,11+,12+/m1/s1
InChIKeyLGJUXHFPSCPTNG-WOPDTQHZSA-N
XLogP1.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid with MolForge

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Related Compounds

3-(oxolan-3-yloxy)-2-(propylamino)propanoic acid
CID 63558901
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
(2S)-2-amino-3,3-dimethyl-N-[1-(oxolan-3-yloxy)propan-2-yl]butanamide
CID 119812763
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid
CID 116502100
2-amino-2-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]propanamide;hydrochloride
CID 119340247
tert-butyl N-[(2S)-1-amino-3-(oxan-4-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 58330029
tert-butyl N-[4-(1-aminoethyl)oxan-3-yl]-N-methylcarbamate
CID 163552473
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
ethane;oxolan-3-yl N,N-dimethylcarbamate;propane
CID 144509155
oxolan-3-yl N-ethyl-N-methylcarbamate
CID 91397459
4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
CID 125132997
(2S)-2-amino-3-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]butanamide;hydrochloride
CID 119340273

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid (CID 86718371) is (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid is C[C@H](CO[C@H]1CCOC1)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid?
The InChIKey is LGJUXHFPSCPTNG-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H27NO6/c1-10(8-21-11-6-7-20-9-11)12(13(17)18)16(5)14(19)22-15(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,18)/t10-,11+,12+/m1/s1.
What are the key properties of (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid?
(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid has a molecular weight of 317.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3S)-oxolan-3-yl]oxybutanoic acid is sourced from PubChem (CID 86718371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).