tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C25H37N3O6 — CID 178167673

IUPACtert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](CC(N)=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O6/c1-24(2,3)33-22(31)20-17(15-19(26)29)12-13-28(20)21(30)18(14-16-10-8-7-9-11-16)27-23(32)34-25(4,5)6/h7-11,17-18,20H,12-15H2,1-6H3,(H2,26,29)(H,27,32)/t17-,18+,20+/m1/s1
InChIKeyMLLAAOYJHHKLRX-HBFSDRIKSA-N
MW475.59 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 178167673) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID178167673
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Nametert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](CC(N)=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O6/c1-24(2,3)33-22(31)20-17(15-19(26)29)12-13-28(20)21(30)18(14-16-10-8-7-9-11-16)27-23(32)34-25(4,5)6/h7-11,17-18,20H,12-15H2,1-6H3,(H2,26,29)(H,27,32)/t17-,18+,20+/m1/s1
InChIKeyMLLAAOYJHHKLRX-HBFSDRIKSA-N
XLogP2.56
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 178167659
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 178167673) is tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H](CC(N)=O)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MLLAAOYJHHKLRX-HBFSDRIKSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-24(2,3)33-22(31)20-17(15-19(26)29)12-13-28(20)21(30)18(14-16-10-8-7-9-11-16)27-23(32)34-25(4,5)6/h7-11,17-18,20H,12-15H2,1-6H3,(H2,26,29)(H,27,32)/t17-,18+,20+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 178167673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).