(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid

C21H25N5O6S — CID 57118342

IUPAC(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c2cccc(C)c2)C(=O)O)cc1
InChIInChI=1S/C21H25N5O6S/c1-13-3-2-4-16(11-13)33(31,32)26-17(21(29)30)12-25-18(27)9-10-24-20(28)15-7-5-14(6-8-15)19(22)23/h2-8,11,17,26H,9-10,12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)(H,29,30)/t17-/m0/s1
InChIKeyGYSXASMBXIDCKI-KRWDZBQOSA-N
MW475.53 g/mol
LogP-0.05
Rot. Bonds11

About (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 57118342) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
PubChem CID57118342
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c2cccc(C)c2)C(=O)O)cc1
InChIInChI=1S/C21H25N5O6S/c1-13-3-2-4-16(11-13)33(31,32)26-17(21(29)30)12-25-18(27)9-10-24-20(28)15-7-5-14(6-8-15)19(22)23/h2-8,11,17,26H,9-10,12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)(H,29,30)/t17-/m0/s1
InChIKeyGYSXASMBXIDCKI-KRWDZBQOSA-N
XLogP-0.05
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 18794161
[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 57080925
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid
CID 54433809
methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 67563031
methyl (2S)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-2-propan-2-yl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 67562337
(2S)-2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 10203754
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 20579617
2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 18794067

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid (CID 57118342) is (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c2cccc(C)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GYSXASMBXIDCKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-13-3-2-4-16(11-13)33(31,32)26-17(21(29)30)12-25-18(27)9-10-24-20(28)15-7-5-14(6-8-15)19(22)23/h2-8,11,17,26H,9-10,12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)(H,29,30)/t17-/m0/s1.
What are the key properties of (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 475.53 g/mol, XLogP of -0.05, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 57118342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).