methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate

C23H26N4O4 — CID 10740913

IUPACmethyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)OC)Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H26N4O4/c1-30-22(29)12-18(11-15-5-3-2-4-6-15)26-21(28)14-19-13-20(27-31-19)16-7-9-17(10-8-16)23(24)25/h2-10,18-19H,11-14H2,1H3,(H3,24,25)(H,26,28)/t18-,19?/m1/s1
InChIKeyFTMGIHMHMFXUMV-MRTLOADZSA-N
MW422.49 g/mol
LogP2.14
Rot. Bonds9

About methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate

methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate (PubChem CID 10740913) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate
PubChem CID10740913
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Namemethyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)OC)Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H26N4O4/c1-30-22(29)12-18(11-15-5-3-2-4-6-15)26-21(28)14-19-13-20(27-31-19)16-7-9-17(10-8-16)23(24)25/h2-10,18-19H,11-14H2,1H3,(H3,24,25)(H,26,28)/t18-,19?/m1/s1
InChIKeyFTMGIHMHMFXUMV-MRTLOADZSA-N
XLogP2.14
TPSA126.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
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-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
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-ethenylbut-3-enyl)acetamide
CID 59086473
4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 74988760
methyl (2S)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropoxycarbonylamino)propanoate
CID 10599531
methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate
CID 10506544
(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-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 10625235
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
CID 135836163
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 methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate (CID 10740913) is methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)OC)Cc3ccccc3)C2)cc1.
What is the InChIKey of methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate?
The InChIKey is FTMGIHMHMFXUMV-MRTLOADZSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-30-22(29)12-18(11-15-5-3-2-4-6-15)26-21(28)14-19-13-20(27-31-19)16-7-9-17(10-8-16)23(24)25/h2-10,18-19H,11-14H2,1H3,(H3,24,25)(H,26,28)/t18-,19?/m1/s1.
What are the key properties of methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate?
methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate has a molecular weight of 422.49 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 10740913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).