(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid

C19H20N4O4S — CID 135836163

IUPAC(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](C(=O)O)c3cccs3)C2)cc1
InChIInChI=1S/C19H20N4O4S/c20-18(21)12-5-3-11(4-6-12)15-8-13(27-23-15)9-17(24)22-10-14(19(25)26)16-2-1-7-28-16/h1-7,13-14H,8-10H2,(H3,20,21)(H,22,24)(H,25,26)/t13?,14-/m0/s1
InChIKeyJKSVHEPZXZVQNA-KZUDCZAMSA-N
MW400.46 g/mol
LogP1.90
Rot. Bonds8

About (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid

(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid (PubChem CID 135836163) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
PubChem CID135836163
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](C(=O)O)c3cccs3)C2)cc1
InChIInChI=1S/C19H20N4O4S/c20-18(21)12-5-3-11(4-6-12)15-8-13(27-23-15)9-17(24)22-10-14(19(25)26)16-2-1-7-28-16/h1-7,13-14H,8-10H2,(H3,20,21)(H,22,24)(H,25,26)/t13?,14-/m0/s1
InChIKeyJKSVHEPZXZVQNA-KZUDCZAMSA-N
XLogP1.90
TPSA137.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.90
H-Bond Donors ≤ 54
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

2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
CID 135574512
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10687020
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 10792564
(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
CID 152763441
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 10625235
N-(2-ethenylbut-3-enyl)-2-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 136646788
methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 10527308
methyl 3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoate
CID 146365695

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid (CID 135836163) is (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](C(=O)O)c3cccs3)C2)cc1.
What is the InChIKey of (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid?
The InChIKey is JKSVHEPZXZVQNA-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H20N4O4S/c20-18(21)12-5-3-11(4-6-12)15-8-13(27-23-15)9-17(24)22-10-14(19(25)26)16-2-1-7-28-16/h1-7,13-14H,8-10H2,(H3,20,21)(H,22,24)(H,25,26)/t13?,14-/m0/s1.
What are the key properties of (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid?
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid has a molecular weight of 400.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 135836163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).