tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate

C22H33N3O5 — CID 18600514

IUPACtert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-20(27)18-12-8-14-25(18)19(26)17(11-7-13-23)24-21(28)29-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1
InChIKeyJLBCNLWXKOCZMD-ROUUACIJSA-N
MW419.52 g/mol
LogP2.35
Rot. Bonds8

About tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 18600514) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
PubChem CID18600514
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-20(27)18-12-8-14-25(18)19(26)17(11-7-13-23)24-21(28)29-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1
InChIKeyJLBCNLWXKOCZMD-ROUUACIJSA-N
XLogP2.35
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate
CID 18597446
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 10581343
benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 58726613
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate (CID 18600514) is tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is JLBCNLWXKOCZMD-ROUUACIJSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-22(2,3)30-20(27)18-12-8-14-25(18)19(26)17(11-7-13-23)24-21(28)29-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18600514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).