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

C23H34N2O7 — CID 148950257

IUPAC(3R)-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(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H34N2O7/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/h7-10,16-18,26H,11-13H2,1-6H3,(H,24,29)(H,27,28)/t16-,17-,18-/m1/s1
InChIKeyPPUUOULGSYVEFS-KZNAEPCWSA-N
MW450.53 g/mol
LogP3.77
Rot. Bonds5

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

(3R)-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 148950257) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is (3R)-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 Name(3R)-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 CID148950257
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name(3R)-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(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H34N2O7/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/h7-10,16-18,26H,11-13H2,1-6H3,(H,24,29)(H,27,28)/t16-,17-,18-/m1/s1
InChIKeyPPUUOULGSYVEFS-KZNAEPCWSA-N
XLogP3.77
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-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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Launch Full Analysis

Related Compounds

Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
methyl (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylate
CID 127034134
methyl (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoate
CID 127034403
tert-butyl N-[(1S)-1-benzyl-2-(3-hydroxypyrrolidin-1-yl)-2-oxo-ethyl]carbamate
CID 468576
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 7009108
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2734490
(3S)-3-(((tert-butoxy)carbonyl)amino)-4-(4-methylphenyl)butanoic acid
CID 2761607
(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-(trifluoromethyl)phenyl)propanoic acid
CID 2761734
(3R)-3-(((tert-butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid
CID 2761754
(3S)-3-(((tert-butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid
CID 7010261
3-(2-Oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid
CID 10376767

Frequently Asked Questions

What is the IUPAC name of (3R)-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 (3R)-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 148950257) is (3R)-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 (3R)-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 (3R)-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(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (3R)-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 PPUUOULGSYVEFS-KZNAEPCWSA-N. The full InChI is InChI=1S/C23H34N2O7/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/h7-10,16-18,26H,11-13H2,1-6H3,(H,24,29)(H,27,28)/t16-,17-,18-/m1/s1.
What are the key properties of (3R)-3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3R)-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 450.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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 148950257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).