(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid

C22H27N5O6S — CID 67686904

IUPAC(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(C[C@H](NS(=O)(=O)CCCC)C(=O)O)cc2)cc1
InChIInChI=1S/C22H27N5O6S/c1-2-3-12-34(32,33)27-18(21(29)30)13-14-4-10-17(11-5-14)25-22(31)26-20(28)16-8-6-15(7-9-16)19(23)24/h4-11,18,27H,2-3,12-13H2,1H3,(H3,23,24)(H,29,30)(H2,25,26,28,31)/t18-/m0/s1
InChIKeyJACFJDTUACUBML-SFHVURJKSA-N
MW489.55 g/mol
LogP1.65
Rot. Bonds11

About (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid (PubChem CID 67686904) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid
PubChem CID67686904
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(C[C@H](NS(=O)(=O)CCCC)C(=O)O)cc2)cc1
InChIInChI=1S/C22H27N5O6S/c1-2-3-12-34(32,33)27-18(21(29)30)13-14-4-10-17(11-5-14)25-22(31)26-20(28)16-8-6-15(7-9-16)19(23)24/h4-11,18,27H,2-3,12-13H2,1H3,(H3,23,24)(H,29,30)(H2,25,26,28,31)/t18-/m0/s1
InChIKeyJACFJDTUACUBML-SFHVURJKSA-N
XLogP1.65
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 51.65
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

methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
CID 139659403
2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid
CID 67686997
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
CID 70075548
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
[(2R)-2-(butylsulfonylamino)-3-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
CID 10118509
[2-(butylsulfonylamino)-3-[[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-oxopropyl] propan-2-yl carbonate
CID 21131885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid (CID 67686904) is (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(C[C@H](NS(=O)(=O)CCCC)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is JACFJDTUACUBML-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-2-3-12-34(32,33)27-18(21(29)30)13-14-4-10-17(11-5-14)25-22(31)26-20(28)16-8-6-15(7-9-16)19(23)24/h4-11,18,27H,2-3,12-13H2,1H3,(H3,23,24)(H,29,30)(H2,25,26,28,31)/t18-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 489.55 g/mol, XLogP of 1.65, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 67686904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).