(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

C20H23N5O5 — CID 135574512

IUPAC(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
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](C(=O)O)c3c(C)noc3C)C2)cc1
InChIInChI=1S/C20H23N5O5/c1-10-18(11(2)29-24-10)15(20(27)28)9-23-17(26)8-14-7-16(25-30-14)12-3-5-13(6-4-12)19(21)22/h3-6,14-15H,7-9H2,1-2H3,(H3,21,22)(H,23,26)(H,27,28)/t14?,15-/m0/s1
InChIKeyPGFHRSMZSJJVMV-LOACHALJSA-N
MW413.43 g/mol
LogP1.44
Rot. Bonds8

About (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

(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 (PubChem CID 135574512) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135574512
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(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
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](C(=O)O)c3c(C)noc3C)C2)cc1
InChIInChI=1S/C20H23N5O5/c1-10-18(11(2)29-24-10)15(20(27)28)9-23-17(26)8-14-7-16(25-30-14)12-3-5-13(6-4-12)19(21)22/h3-6,14-15H,7-9H2,1-2H3,(H3,21,22)(H,23,26)(H,27,28)/t14?,15-/m0/s1
InChIKeyPGFHRSMZSJJVMV-LOACHALJSA-N
XLogP1.44
TPSA163.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](C(=O)O)c3c(C)noc3C)C2)cc1.
What is the InChIKey of (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?
The InChIKey is PGFHRSMZSJJVMV-LOACHALJSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-10-18(11(2)29-24-10)15(20(27)28)9-23-17(26)8-14-7-16(25-30-14)12-3-5-13(6-4-12)19(21)22/h3-6,14-15H,7-9H2,1-2H3,(H3,21,22)(H,23,26)(H,27,28)/t14?,15-/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-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid?
(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 has a molecular weight of 413.43 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid is sourced from PubChem (CID 135574512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).