methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate

C17H24N2O4S — CID 100978063

IUPACmethyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=S)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4S/c1-16(2,13(24)18-17(3,4)14(20)22-5)19-15(21)23-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,18,24)(H,19,21)
InChIKeyDSHYJOSORJWFKI-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate

methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate (PubChem CID 100978063) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
PubChem CID100978063
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=S)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4S/c1-16(2,13(24)18-17(3,4)14(20)22-5)19-15(21)23-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,18,24)(H,19,21)
InChIKeyDSHYJOSORJWFKI-UHFFFAOYSA-N
XLogP2.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate
CID 102422360
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 167527436

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate (CID 100978063) is methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate is COC(=O)C(C)(C)NC(=S)C(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
The InChIKey is DSHYJOSORJWFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-16(2,13(24)18-17(3,4)14(20)22-5)19-15(21)23-11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,18,24)(H,19,21).
What are the key properties of methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate has a molecular weight of 352.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate is sourced from PubChem (CID 100978063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).