5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid

C21H26N4O6S — CID 2802357

IUPAC5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H26N4O6S/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25)
InChIKeyBHQRCFPZYISVMF-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.75
Rot. Bonds10

About 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid

5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 2802357) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID2802357
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H26N4O6S/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25)
InChIKeyBHQRCFPZYISVMF-UHFFFAOYSA-N
XLogP1.75
TPSA160.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067
methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
CID 99638921
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
CID 3010413
5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 74941389
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713882
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 175919249
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 2802357) is 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is BHQRCFPZYISVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25).
What are the key properties of 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid?
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 462.53 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 2802357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).