methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate

C14H23N3O4S — CID 126762095

IUPACmethyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](COCC(C)C)NC(=O)N(C)Cc1cncs1
InChIInChI=1S/C14H23N3O4S/c1-10(2)7-21-8-12(13(18)20-4)16-14(19)17(3)6-11-5-15-9-22-11/h5,9-10,12H,6-8H2,1-4H3,(H,16,19)/t12-/m0/s1
InChIKeyDZSKEVDVTBNDMU-LBPRGKRZSA-N
MW329.42 g/mol
LogP1.50
Rot. Bonds8

About methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate

methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate (PubChem CID 126762095) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
PubChem CID126762095
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Namemethyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](COCC(C)C)NC(=O)N(C)Cc1cncs1
InChIInChI=1S/C14H23N3O4S/c1-10(2)7-21-8-12(13(18)20-4)16-14(19)17(3)6-11-5-15-9-22-11/h5,9-10,12H,6-8H2,1-4H3,(H,16,19)/t12-/m0/s1
InChIKeyDZSKEVDVTBNDMU-LBPRGKRZSA-N
XLogP1.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 126762096
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295
1,3-thiazol-5-ylmethyl N-[5-[[3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603518
1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603516
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 134251350
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 118297816
methyl 2-[(2-methoxy-2-oxoethyl)-(1,3-thiazol-5-ylmethyl)amino]acetate
CID 112548860
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate
CID 145463074
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine
CID 90705945

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate (CID 126762095) is methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate is COC(=O)[C@H](COCC(C)C)NC(=O)N(C)Cc1cncs1.
What is the InChIKey of methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate?
The InChIKey is DZSKEVDVTBNDMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-10(2)7-21-8-12(13(18)20-4)16-14(19)17(3)6-11-5-15-9-22-11/h5,9-10,12H,6-8H2,1-4H3,(H,16,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate?
methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate has a molecular weight of 329.42 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 126762095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).