(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid

C19H28N6O6S — CID 10528274

IUPAC(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)NCC(C)C)C(=O)O)C2)cc1
InChIInChI=1S/C19H28N6O6S/c1-11(2)9-23-32(29,30)25-16(19(27)28)10-22-17(26)8-14-7-15(24-31-14)12-3-5-13(6-4-12)18(20)21/h3-6,11,14,16,23,25H,7-10H2,1-2H3,(H3,20,21)(H,22,26)(H,27,28)/t14?,16-/m0/s1
InChIKeyHOVCOMJTARWOTA-WMCAAGNKSA-N
MW468.54 g/mol
LogP-0.50
Rot. Bonds12

About (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid

(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid (PubChem CID 10528274) has the molecular formula C19H28N6O6S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
PubChem CID10528274
Molecular FormulaC19H28N6O6S
Molecular Weight468.54 g/mol
Exact Mass468.18
IUPAC Name(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)NCC(C)C)C(=O)O)C2)cc1
InChIInChI=1S/C19H28N6O6S/c1-11(2)9-23-32(29,30)25-16(19(27)28)10-22-17(26)8-14-7-15(24-31-14)12-3-5-13(6-4-12)18(20)21/h3-6,11,14,16,23,25H,7-10H2,1-2H3,(H3,20,21)(H,22,26)(H,27,28)/t14?,16-/m0/s1
InChIKeyHOVCOMJTARWOTA-WMCAAGNKSA-N
XLogP-0.50
TPSA196.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid (CID 10528274) is (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)NCC(C)C)C(=O)O)C2)cc1.
What is the InChIKey of (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid?
The InChIKey is HOVCOMJTARWOTA-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H28N6O6S/c1-11(2)9-23-32(29,30)25-16(19(27)28)10-22-17(26)8-14-7-15(24-31-14)12-3-5-13(6-4-12)18(20)21/h3-6,11,14,16,23,25H,7-10H2,1-2H3,(H3,20,21)(H,22,26)(H,27,28)/t14?,16-/m0/s1.
What are the key properties of (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid?
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid has a molecular weight of 468.54 g/mol, XLogP of -0.50, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid is sourced from PubChem (CID 10528274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).