benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate

C20H25N5O6S — CID 175919249

IUPACbenzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25N5O6S/c1-15-9-11-17(12-10-15)32(29,30)24-18(8-5-13-22-20(21)23-25(27)28)19(26)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18,24H,5,8,13-14H2,1H3,(H3,21,22,23)/t18-/m0/s1
InChIKeySWMWVJGAGHPTKU-SFHVURJKSA-N
MW463.52 g/mol
LogP1.26
Rot. Bonds11

About benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate

benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 175919249) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID175919249
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Namebenzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25N5O6S/c1-15-9-11-17(12-10-15)32(29,30)24-18(8-5-13-22-20(21)23-25(27)28)19(26)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18,24H,5,8,13-14H2,1H3,(H3,21,22,23)/t18-/m0/s1
InChIKeySWMWVJGAGHPTKU-SFHVURJKSA-N
XLogP1.26
TPSA166.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.26
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 175919249) is benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is SWMWVJGAGHPTKU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-15-9-11-17(12-10-15)32(29,30)24-18(8-5-13-22-20(21)23-25(27)28)19(26)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18,24H,5,8,13-14H2,1H3,(H3,21,22,23)/t18-/m0/s1.
What are the key properties of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate?
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 463.52 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 175919249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).