tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate

C22H32N2O5 — CID 59616395

IUPACtert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CCCC1=O
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-20(26)18(24-15-9-13-19(24)25)12-7-8-14-23-21(27)28-16-17-10-5-4-6-11-17/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyNNWAHNOJILKENR-SFHVURJKSA-N
MW404.51 g/mol
LogP3.42
Rot. Bonds9

About tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 59616395) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID59616395
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CCCC1=O
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-20(26)18(24-15-9-13-19(24)25)12-7-8-14-23-21(27)28-16-17-10-5-4-6-11-17/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyNNWAHNOJILKENR-SFHVURJKSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
CID 130420320
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]butanedioate
CID 165035416
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate (CID 59616395) is tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CCCC1=O.
What is the InChIKey of tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is NNWAHNOJILKENR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-20(26)18(24-15-9-13-19(24)25)12-7-8-14-23-21(27)28-16-17-10-5-4-6-11-17/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,23,27)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 404.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 59616395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).