ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C25H40N2O7 — CID 142084360

IUPACethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC.CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H34N2O7.C2H6/c1-22(2,3)31-20(29)24-17(12-19(27)28)14-7-9-15(10-8-14)18-11-16(26)13-25(18)21(30)32-23(4,5)6;1-2/h7-10,16-18,26H,11-13H2,1-6H3,(H,24,29)(H,27,28);1-2H3/t16-,17?,18-;/m1./s1
InChIKeySAMTXXLUZHQPFZ-MZKVQNPKSA-N
MW480.60 g/mol
LogP4.80
Rot. Bonds5

About ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 142084360) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Nameethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID142084360
Molecular FormulaC25H40N2O7
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Nameethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC.CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H34N2O7.C2H6/c1-22(2,3)31-20(29)24-17(12-19(27)28)14-7-9-15(10-8-14)18-11-16(26)13-25(18)21(30)32-23(4,5)6;1-2/h7-10,16-18,26H,11-13H2,1-6H3,(H,24,29)(H,27,28);1-2H3/t16-,17?,18-;/m1./s1
InChIKeySAMTXXLUZHQPFZ-MZKVQNPKSA-N
XLogP4.80
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135728987
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate
CID 11330647
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
CID 174202833
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 142084360) is ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC.CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SAMTXXLUZHQPFZ-MZKVQNPKSA-N. The full InChI is InChI=1S/C23H34N2O7.C2H6/c1-22(2,3)31-20(29)24-17(12-19(27)28)14-7-9-15(10-8-14)18-11-16(26)13-25(18)21(30)32-23(4,5)6;1-2/h7-10,16-18,26H,11-13H2,1-6H3,(H,24,29)(H,27,28);1-2H3/t16-,17?,18-;/m1./s1.
What are the key properties of ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 480.60 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 142084360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).