methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

C26H38N2O7 — CID 10994582

IUPACmethyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESC=CC(C)(C)OC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C=C)C(=O)OC
InChIInChI=1S/C26H38N2O7/c1-9-25(4,5)34-17-20(23(30)32-8)27-22(29)21(18(3)35-26(6,7)10-2)28-24(31)33-16-19-14-12-11-13-15-19/h9-15,18,20-21H,1-2,16-17H2,3-8H3,(H,27,29)(H,28,31)/t18-,20+,21+/m1/s1
InChIKeyDESBVJCMGQQBIV-GIVPXCGWSA-N
MW490.60 g/mol
LogP3.29
Rot. Bonds14

About methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 10994582) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
PubChem CID10994582
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Namemethyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESC=CC(C)(C)OC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C=C)C(=O)OC
InChIInChI=1S/C26H38N2O7/c1-9-25(4,5)34-17-20(23(30)32-8)27-22(29)21(18(3)35-26(6,7)10-2)28-24(31)33-16-19-14-12-11-13-15-19/h9-15,18,20-21H,1-2,16-17H2,3-8H3,(H,27,29)(H,28,31)/t18-,20+,21+/m1/s1
InChIKeyDESBVJCMGQQBIV-GIVPXCGWSA-N
XLogP3.29
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
CID 54428006
(4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid
CID 54392132
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate
CID 15512172
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (CID 10994582) is methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is C=CC(C)(C)OC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C=C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The InChIKey is DESBVJCMGQQBIV-GIVPXCGWSA-N. The full InChI is InChI=1S/C26H38N2O7/c1-9-25(4,5)34-17-20(23(30)32-8)27-22(29)21(18(3)35-26(6,7)10-2)28-24(31)33-16-19-14-12-11-13-15-19/h9-15,18,20-21H,1-2,16-17H2,3-8H3,(H,27,29)(H,28,31)/t18-,20+,21+/m1/s1.
What are the key properties of methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 490.60 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 10994582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).