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

C18H32N2O7 — CID 135728987

IUPAC(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](CC(=O)O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-17(2,3)26-15(24)19-9-11(7-14(22)23)13-8-12(21)10-20(13)16(25)27-18(4,5)6/h11-13,21H,7-10H2,1-6H3,(H,19,24)(H,22,23)/t11-,12-,13+/m1/s1
InChIKeyFUVMAMJNRYYRBX-UPJWGTAASA-N
MW388.46 g/mol
LogP1.97
Rot. Bonds5

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

(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 135728987) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID135728987
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](CC(=O)O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-17(2,3)26-15(24)19-9-11(7-14(22)23)13-8-12(21)10-20(13)16(25)27-18(4,5)6/h11-13,21H,7-10H2,1-6H3,(H,19,24)(H,22,23)/t11-,12-,13+/m1/s1
InChIKeyFUVMAMJNRYYRBX-UPJWGTAASA-N
XLogP1.97
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
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
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 135018405
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2R,4R)-2-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-4-hydroxypyrrolidine-1-carboxylate
CID 154434972

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (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) is (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC[C@@H](CC(=O)O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is FUVMAMJNRYYRBX-UPJWGTAASA-N. The full InChI is InChI=1S/C18H32N2O7/c1-17(2,3)26-15(24)19-9-11(7-14(22)23)13-8-12(21)10-20(13)16(25)27-18(4,5)6/h11-13,21H,7-10H2,1-6H3,(H,19,24)(H,22,23)/t11-,12-,13+/m1/s1.
What are the key properties of (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 388.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 135728987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).