(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid

C22H27N5O6S — CID 56976635

IUPAC(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(C2C[C@@H](CC(=O)NC[C@@](N)(C(=O)O)S(=O)(=O)c3cccc(C)c3)ON2)cc1
InChIInChI=1S/C22H27N5O6S/c1-13-3-2-4-17(9-13)34(31,32)22(25,21(29)30)12-26-19(28)11-16-10-18(27-33-16)14-5-7-15(8-6-14)20(23)24/h2-9,16,18,27H,10-12,25H2,1H3,(H3,23,24)(H,26,28)(H,29,30)/t16-,18?,22-/m0/s1
InChIKeyAWFYNPJOYXXUAG-QCQPBBGPSA-N
MW489.55 g/mol
LogP0.33
Rot. Bonds9

About (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid

(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid (PubChem CID 56976635) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid
PubChem CID56976635
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(C2C[C@@H](CC(=O)NC[C@@](N)(C(=O)O)S(=O)(=O)c3cccc(C)c3)ON2)cc1
InChIInChI=1S/C22H27N5O6S/c1-13-3-2-4-17(9-13)34(31,32)22(25,21(29)30)12-26-19(28)11-16-10-18(27-33-16)14-5-7-15(8-6-14)20(23)24/h2-9,16,18,27H,10-12,25H2,1H3,(H3,23,24)(H,26,28)(H,29,30)/t16-,18?,22-/m0/s1
InChIKeyAWFYNPJOYXXUAG-QCQPBBGPSA-N
XLogP0.33
TPSA197.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid
CID 54469646
(2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid
CID 70190563
2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
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
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 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate
CID 57104446
(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 57118342
3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
CID 70118799
2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid
CID 54375613
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid (CID 56976635) is (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid is [H]/N=C(\N)c1ccc(C2C[C@@H](CC(=O)NC[C@@](N)(C(=O)O)S(=O)(=O)c3cccc(C)c3)ON2)cc1.
What is the InChIKey of (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid?
The InChIKey is AWFYNPJOYXXUAG-QCQPBBGPSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-13-3-2-4-17(9-13)34(31,32)22(25,21(29)30)12-26-19(28)11-16-10-18(27-33-16)14-5-7-15(8-6-14)20(23)24/h2-9,16,18,27H,10-12,25H2,1H3,(H3,23,24)(H,26,28)(H,29,30)/t16-,18?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid?
(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid has a molecular weight of 489.55 g/mol, XLogP of 0.33, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 56976635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).