tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate

C30H44N4O4S2 — CID 167654556

IUPACtert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(CNC(N)=S)Cc1ccccc1.CC(C)(C)OC(=O)CCN(Cc1ccccc1)C(N)=S
InChIInChI=1S/2C15H22N2O2S/c1-15(2,3)19-13(18)12(10-17-14(16)20)9-11-7-5-4-6-8-11;1-15(2,3)19-13(18)9-10-17(14(16)20)11-12-7-5-4-6-8-12/h4-8,12H,9-10H2,1-3H3,(H3,16,17,20);4-8H,9-11H2,1-3H3,(H2,16,20)
InChIKeyRBJOVJYJNVSPII-UHFFFAOYSA-N
MW588.84 g/mol
LogP4.48
Rot. Bonds10

About tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate

tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate (PubChem CID 167654556) has the molecular formula C30H44N4O4S2 and a molecular weight of 588.84 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate
PubChem CID167654556
Molecular FormulaC30H44N4O4S2
Molecular Weight588.84 g/mol
Exact Mass588.28
IUPAC Nametert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(CNC(N)=S)Cc1ccccc1.CC(C)(C)OC(=O)CCN(Cc1ccccc1)C(N)=S
InChIInChI=1S/2C15H22N2O2S/c1-15(2,3)19-13(18)12(10-17-14(16)20)9-11-7-5-4-6-8-11;1-15(2,3)19-13(18)9-10-17(14(16)20)11-12-7-5-4-6-8-12/h4-8,12H,9-10H2,1-3H3,(H3,16,17,20);4-8H,9-11H2,1-3H3,(H2,16,20)
InChIKeyRBJOVJYJNVSPII-UHFFFAOYSA-N
XLogP4.48
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.84
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl 2-[(dibenzylamino)methyl]-3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propanoate
CID 139720878
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
CID 174616268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate?
The IUPAC name of tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate (CID 167654556) is tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate.
What is the SMILES notation for tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate?
The canonical SMILES for tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate is CC(C)(C)OC(=O)C(CNC(N)=S)Cc1ccccc1.CC(C)(C)OC(=O)CCN(Cc1ccccc1)C(N)=S.
What is the InChIKey of tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate?
The InChIKey is RBJOVJYJNVSPII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22N2O2S/c1-15(2,3)19-13(18)12(10-17-14(16)20)9-11-7-5-4-6-8-11;1-15(2,3)19-13(18)9-10-17(14(16)20)11-12-7-5-4-6-8-12/h4-8,12H,9-10H2,1-3H3,(H3,16,17,20);4-8H,9-11H2,1-3H3,(H2,16,20).
What are the key properties of tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate?
tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate has a molecular weight of 588.84 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-(carbamothioylamino)propanoate;tert-butyl 3-[benzyl(carbamothioyl)amino]propanoate is sourced from PubChem (CID 167654556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).