methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate

C18H26N2O4S2 — CID 102422365

IUPACmethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate
SMILESCOC(=O)CSC(=S)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4S2/c1-18(2,3)24-16(22)20-14(10-13-8-6-5-7-9-13)11-19-17(25)26-12-15(21)23-4/h5-9,14H,10-12H2,1-4H3,(H,19,25)(H,20,22)/t14-/m0/s1
InChIKeyMZTRIMJSOGVJKX-AWEZNQCLSA-N
MW398.55 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate

methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate (PubChem CID 102422365) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate
PubChem CID102422365
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate
SMILESCOC(=O)CSC(=S)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4S2/c1-18(2,3)24-16(22)20-14(10-13-8-6-5-7-9-13)11-19-17(25)26-12-15(21)23-4/h5-9,14H,10-12H2,1-4H3,(H,19,25)(H,20,22)/t14-/m0/s1
InChIKeyMZTRIMJSOGVJKX-AWEZNQCLSA-N
XLogP2.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylamino]propanoic acid
CID 101484117
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate (CID 102422365) is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate is COC(=O)CSC(=S)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate?
The InChIKey is MZTRIMJSOGVJKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-18(2,3)24-16(22)20-14(10-13-8-6-5-7-9-13)11-19-17(25)26-12-15(21)23-4/h5-9,14H,10-12H2,1-4H3,(H,19,25)(H,20,22)/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate?
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate has a molecular weight of 398.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylsulfanyl]acetate is sourced from PubChem (CID 102422365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).