(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid

C22H22N4O5S — CID 54106409

IUPAC(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)C(N)S(=O)(=O)c2ccc3ccccc3c2)C(=O)O)cc1
InChIInChI=1S/C22H22N4O5S/c23-19(24)15-7-5-13(6-8-15)11-18(22(28)29)26-21(27)20(25)32(30,31)17-10-9-14-3-1-2-4-16(14)12-17/h1-10,12,18,20H,11,25H2,(H3,23,24)(H,26,27)(H,28,29)/t18-,20?/m0/s1
InChIKeyNEBLENDVOFFUSW-LROBGIAVSA-N
MW454.51 g/mol
LogP0.99
Rot. Bonds8

About (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid

(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid (PubChem CID 54106409) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
PubChem CID54106409
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)C(N)S(=O)(=O)c2ccc3ccccc3c2)C(=O)O)cc1
InChIInChI=1S/C22H22N4O5S/c23-19(24)15-7-5-13(6-8-15)11-18(22(28)29)26-21(27)20(25)32(30,31)17-10-9-14-3-1-2-4-16(14)12-17/h1-10,12,18,20H,11,25H2,(H3,23,24)(H,26,27)(H,28,29)/t18-,20?/m0/s1
InChIKeyNEBLENDVOFFUSW-LROBGIAVSA-N
XLogP0.99
TPSA176.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
CID 102304009
3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
CID 18386245
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 91931138
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
CID 58594928
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid (CID 54106409) is (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid is [H]/N=C(\N)c1ccc(C[C@H](NC(=O)C(N)S(=O)(=O)c2ccc3ccccc3c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid?
The InChIKey is NEBLENDVOFFUSW-LROBGIAVSA-N. The full InChI is InChI=1S/C22H22N4O5S/c23-19(24)15-7-5-13(6-8-15)11-18(22(28)29)26-21(27)20(25)32(30,31)17-10-9-14-3-1-2-4-16(14)12-17/h1-10,12,18,20H,11,25H2,(H3,23,24)(H,26,27)(H,28,29)/t18-,20?/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid?
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid has a molecular weight of 454.51 g/mol, XLogP of 0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid is sourced from PubChem (CID 54106409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).