methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate

C15H23N3O6S — CID 59166660

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1nc(C)cs1
InChIInChI=1S/C15H23N3O6S/c1-9-8-25-11(17-9)7-23-14(21)18-10(12(19)22-5)6-16-13(20)24-15(2,3)4/h8,10H,6-7H2,1-5H3,(H,16,20)(H,18,21)/t10-/m0/s1
InChIKeyONJJWASPZDDGFA-JTQLQIEISA-N
MW373.43 g/mol
LogP1.74
Rot. Bonds6

About methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate (PubChem CID 59166660) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
PubChem CID59166660
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1nc(C)cs1
InChIInChI=1S/C15H23N3O6S/c1-9-8-25-11(17-9)7-23-14(21)18-10(12(19)22-5)6-16-13(20)24-15(2,3)4/h8,10H,6-7H2,1-5H3,(H,16,20)(H,18,21)/t10-/m0/s1
InChIKeyONJJWASPZDDGFA-JTQLQIEISA-N
XLogP1.74
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamate;(4-methyl-1,3-thiazol-2-yl)methyl N-[3-acetamido-1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 87795683
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
CID 71128791
tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 97184367
tert-butyl N-[5-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]pentyl]carbamate
CID 103389416
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate (CID 59166660) is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1nc(C)cs1.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
The InChIKey is ONJJWASPZDDGFA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-9-8-25-11(17-9)7-23-14(21)18-10(12(19)22-5)6-16-13(20)24-15(2,3)4/h8,10H,6-7H2,1-5H3,(H,16,20)(H,18,21)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate has a molecular weight of 373.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 59166660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).