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

C15H18N4O4 — CID 10687020

IUPAC3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1
InChIInChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyNENLGQJHPDXGES-NSHDSACASA-N
MW318.33 g/mol
LogP0.44
Rot. Bonds7

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

3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 10687020) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
PubChem CID10687020
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1
InChIInChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyNENLGQJHPDXGES-NSHDSACASA-N
XLogP0.44
TPSA137.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 10247583
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 101141990
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
CID 135836163
(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
CID 152763441
(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
4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 74988760
(2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoic acid
CID 10528274
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
(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
methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate
CID 10740913

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 10687020) is 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1.
What is the InChIKey of 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is NENLGQJHPDXGES-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)/t11-/m0/s1.
What are the key properties of 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10687020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).