benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate

C16H22N2O3S — CID 134924625

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[C@H]1NCCS1
InChIInChI=1S/C16H22N2O3S/c1-11(2)13(14(19)15-17-8-9-22-15)18-16(20)21-10-12-6-4-3-5-7-12/h3-7,11,13,15,17H,8-10H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyLUVRGXXTAHBYNQ-ZFWWWQNUSA-N
MW322.43 g/mol
LogP2.17
Rot. Bonds6

About benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate (PubChem CID 134924625) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate
PubChem CID134924625
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[C@H]1NCCS1
InChIInChI=1S/C16H22N2O3S/c1-11(2)13(14(19)15-17-8-9-22-15)18-16(20)21-10-12-6-4-3-5-7-12/h3-7,11,13,15,17H,8-10H2,1-2H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyLUVRGXXTAHBYNQ-ZFWWWQNUSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
CID 89016974

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate (CID 134924625) is benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[C@H]1NCCS1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate?
The InChIKey is LUVRGXXTAHBYNQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11(2)13(14(19)15-17-8-9-22-15)18-16(20)21-10-12-6-4-3-5-7-12/h3-7,11,13,15,17H,8-10H2,1-2H3,(H,18,20)/t13-,15-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate has a molecular weight of 322.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-1,3-thiazolidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 134924625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).