tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate

C20H34N4O5S — CID 56845464

IUPACtert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
SMILESCOc1c(C)cc(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C20H34N4O5S/c1-12-11-16(13(2)14(3)17(12)28-7)30(26,27)24-19(22)23-10-8-9-15(21)18(25)29-20(4,5)6/h11,15H,8-10,21H2,1-7H3,(H3,22,23,24)/t15-/m0/s1
InChIKeyPQFURAIFTCMANS-HNNXBMFYSA-N
MW442.58 g/mol
LogP1.66
Rot. Bonds8

About tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate

tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate (PubChem CID 56845464) has the molecular formula C20H34N4O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
PubChem CID56845464
Molecular FormulaC20H34N4O5S
Molecular Weight442.58 g/mol
Exact Mass442.22
IUPAC Nametert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
SMILESCOc1c(C)cc(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C20H34N4O5S/c1-12-11-16(13(2)14(3)17(12)28-7)30(26,27)24-19(22)23-10-8-9-15(21)18(25)29-20(4,5)6/h11,15H,8-10,21H2,1-7H3,(H3,22,23,24)/t15-/m0/s1
InChIKeyPQFURAIFTCMANS-HNNXBMFYSA-N
XLogP1.66
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,5-trimethylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124519068
tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 139211087
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine
CID 15908136
(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
CID 56845473
tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 11249691
trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10006730
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
methyl (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 56587810
5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;cyclohexanamine
CID 72728221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate (CID 56845464) is tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate is COc1c(C)cc(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate?
The InChIKey is PQFURAIFTCMANS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N4O5S/c1-12-11-16(13(2)14(3)17(12)28-7)30(26,27)24-19(22)23-10-8-9-15(21)18(25)29-20(4,5)6/h11,15H,8-10,21H2,1-7H3,(H3,22,23,24)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate?
tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate has a molecular weight of 442.58 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate is sourced from PubChem (CID 56845464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).