(2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid

C28H48N2O10 — CID 158833101

IUPAC(2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1=COCCC1)C(=O)O.CN(C(=O)OC(C)(C)C)[C@@H](CC1CCCOC1)C(=O)O
InChIInChI=1S/C14H25NO5.C14H23NO5/c2*1-14(2,3)20-13(18)15(4)11(12(16)17)8-10-6-5-7-19-9-10/h10-11H,5-9H2,1-4H3,(H,16,17);9,11H,5-8H2,1-4H3,(H,16,17)/t10?,11-;11-/m00/s1
InChIKeyIXHGYJXYLAXACS-KBLWUXGSSA-N
MW572.70 g/mol
LogP4.51
Rot. Bonds8

About (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid

(2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid (PubChem CID 158833101) has the molecular formula C28H48N2O10 and a molecular weight of 572.70 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid
PubChem CID158833101
Molecular FormulaC28H48N2O10
Molecular Weight572.70 g/mol
Exact Mass572.33
IUPAC Name(2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1=COCCC1)C(=O)O.CN(C(=O)OC(C)(C)C)[C@@H](CC1CCCOC1)C(=O)O
InChIInChI=1S/C14H25NO5.C14H23NO5/c2*1-14(2,3)20-13(18)15(4)11(12(16)17)8-10-6-5-7-19-9-10/h10-11H,5-9H2,1-4H3,(H,16,17);9,11H,5-8H2,1-4H3,(H,16,17)/t10?,11-;11-/m00/s1
InChIKeyIXHGYJXYLAXACS-KBLWUXGSSA-N
XLogP4.51
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 97301501
tert-butyl N-[(2S)-1-amino-3-(oxan-4-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 58330029
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(5-methyl-2-morpholin-4-ylphenyl)propanoic acid
CID 172607193
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid (CID 158833101) is (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](CC1=COCCC1)C(=O)O.CN(C(=O)OC(C)(C)C)[C@@H](CC1CCCOC1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid?
The InChIKey is IXHGYJXYLAXACS-KBLWUXGSSA-N. The full InChI is InChI=1S/C14H25NO5.C14H23NO5/c2*1-14(2,3)20-13(18)15(4)11(12(16)17)8-10-6-5-7-19-9-10/h10-11H,5-9H2,1-4H3,(H,16,17);9,11H,5-8H2,1-4H3,(H,16,17)/t10?,11-;11-/m00/s1.
What are the key properties of (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid?
(2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid has a molecular weight of 572.70 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydro-2H-pyran-5-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(oxan-3-yl)propanoic acid is sourced from PubChem (CID 158833101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).