2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid

C22H29N5O5S — CID 118276301

IUPAC2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)C(N)Cc2ccccc2)C(CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C22H29N5O5S/c1-15-9-11-17(12-10-15)33(31,32)27(19(21(29)30)8-5-13-26-22(24)25)20(28)18(23)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14,23H2,1H3,(H,29,30)(H4,24,25,26)
InChIKeyDSUOOIXTMXYFOF-UHFFFAOYSA-N
MW475.57 g/mol
LogP0.59
Rot. Bonds11

About 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 118276301) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID118276301
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)C(N)Cc2ccccc2)C(CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C22H29N5O5S/c1-15-9-11-17(12-10-15)33(31,32)27(19(21(29)30)8-5-13-26-22(24)25)20(28)18(23)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14,23H2,1H3,(H,29,30)(H4,24,25,26)
InChIKeyDSUOOIXTMXYFOF-UHFFFAOYSA-N
XLogP0.59
TPSA182.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.59
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)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
CID 22802145
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 118276301) is 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid is Cc1ccc(S(=O)(=O)N(C(=O)C(N)Cc2ccccc2)C(CCCN=C(N)N)C(=O)O)cc1.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is DSUOOIXTMXYFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-15-9-11-17(12-10-15)33(31,32)27(19(21(29)30)8-5-13-26-22(24)25)20(28)18(23)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14,23H2,1H3,(H,29,30)(H4,24,25,26).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid?
2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 475.57 g/mol, XLogP of 0.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 118276301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).