tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate

C23H37N3O5S — CID 91426774

IUPACtert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate
SMILESCNC(=O)OC(C)(C)C.Cc1ccccc1C(=O)NC(CCC(N)=S)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3S.C6H13NO2/c1-11-7-5-6-8-12(11)15(20)19-13(9-10-14(18)23)16(21)22-17(2,3)4;1-6(2,3)9-5(8)7-4/h5-8,13H,9-10H2,1-4H3,(H2,18,23)(H,19,20);1-4H3,(H,7,8)
InChIKeyPXEKRZHXGLWRQS-UHFFFAOYSA-N
MW467.63 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate

tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate (PubChem CID 91426774) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate
PubChem CID91426774
Molecular FormulaC23H37N3O5S
Molecular Weight467.63 g/mol
Exact Mass467.25
IUPAC Nametert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate
SMILESCNC(=O)OC(C)(C)C.Cc1ccccc1C(=O)NC(CCC(N)=S)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O3S.C6H13NO2/c1-11-7-5-6-8-12(11)15(20)19-13(9-10-14(18)23)16(21)22-17(2,3)4;1-6(2,3)9-5(8)7-4/h5-8,13H,9-10H2,1-4H3,(H2,18,23)(H,19,20);1-4H3,(H,7,8)
InChIKeyPXEKRZHXGLWRQS-UHFFFAOYSA-N
XLogP3.64
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid;5-amino-2-(methylcarbamoylamino)-5-sulfanylidenepentanoic acid;tert-butyl 5-amino-2-(methylcarbamoylamino)-5-sulfanylidenepentanoate;tert-butyl 2-[[5-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-sulfanylidenepentan-2-yl]carbamoyloxy]benzoate;bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2,5-diamino-5-sulfanylidenepentanoate;tert-butyl 2-hydroxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);2-hydroxybenzoic acid;hydroxy N-methylmethanimidate;methanamine;methylcarbamic acid
CID 159817174
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate
CID 140977674
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
CID 86752354
tert-butyl N-[3-[2-(2-methylbenzoyl)hydrazinyl]-3-oxopropyl]carbamate
CID 9224304
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate?
The IUPAC name of tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate (CID 91426774) is tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate.
What is the SMILES notation for tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate?
The canonical SMILES for tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate is CNC(=O)OC(C)(C)C.Cc1ccccc1C(=O)NC(CCC(N)=S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate?
The InChIKey is PXEKRZHXGLWRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.C6H13NO2/c1-11-7-5-6-8-12(11)15(20)19-13(9-10-14(18)23)16(21)22-17(2,3)4;1-6(2,3)9-5(8)7-4/h5-8,13H,9-10H2,1-4H3,(H2,18,23)(H,19,20);1-4H3,(H,7,8).
What are the key properties of tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate?
tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate has a molecular weight of 467.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2-[(2-methylbenzoyl)amino]-5-sulfanylidenepentanoate;tert-butyl N-methylcarbamate is sourced from PubChem (CID 91426774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).