(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid

C20H19N3O4S — CID 54042088

IUPAC(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)O)c1
InChIInChI=1S/C20H19N3O4S/c21-19(22)16-7-3-4-13(10-16)11-18(20(24)25)23-28(26,27)17-9-8-14-5-1-2-6-15(14)12-17/h1-10,12,18,23H,11H2,(H3,21,22)(H,24,25)/t18-/m0/s1
InChIKeyLNBJTBAWALOLNG-SFHVURJKSA-N
MW397.46 g/mol
LogP2.10
Rot. Bonds7

About (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid

(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid (PubChem CID 54042088) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
PubChem CID54042088
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)O)c1
InChIInChI=1S/C20H19N3O4S/c21-19(22)16-7-3-4-13(10-16)11-18(20(24)25)23-28(26,27)17-9-8-14-5-1-2-6-15(14)12-17/h1-10,12,18,23H,11H2,(H3,21,22)(H,24,25)/t18-/m0/s1
InChIKeyLNBJTBAWALOLNG-SFHVURJKSA-N
XLogP2.10
TPSA133.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 67736492
propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
CID 10255279
2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride
CID 67736396
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409
(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 142636198
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid (CID 54042088) is (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The InChIKey is LNBJTBAWALOLNG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O4S/c21-19(22)16-7-3-4-13(10-16)11-18(20(24)25)23-28(26,27)17-9-8-14-5-1-2-6-15(14)12-17/h1-10,12,18,23H,11H2,(H3,21,22)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid has a molecular weight of 397.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 54042088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).