4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

C26H26N4O8 — CID 71075434

IUPAC4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1
InChIInChI=1S/C26H26N4O8/c27-25(36)20(13-23(32)33)29-26(37)21(14-24(34)35)28-22(31)11-10-18-12-19(30-38-18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12,20-21H,10-11,13-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35)
InChIKeyNZUPMMOEPOVBQE-UHFFFAOYSA-N
MW522.51 g/mol
LogP1.35
Rot. Bonds13

About 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 71075434) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID71075434
Molecular FormulaC26H26N4O8
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1
InChIInChI=1S/C26H26N4O8/c27-25(36)20(13-23(32)33)29-26(37)21(14-24(34)35)28-22(31)11-10-18-12-19(30-38-18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12,20-21H,10-11,13-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35)
InChIKeyNZUPMMOEPOVBQE-UHFFFAOYSA-N
XLogP1.35
TPSA201.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 71075486
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid
CID 158845369
4-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amino]butanoic acid
CID 119135167
[2-(methylamino)-2-oxoethyl] N-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propyl]carbamate
CID 67396206
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 71075434) is 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1.
What is the InChIKey of 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NZUPMMOEPOVBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8/c27-25(36)20(13-23(32)33)29-26(37)21(14-24(34)35)28-22(31)11-10-18-12-19(30-38-18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12,20-21H,10-11,13-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35).
What are the key properties of 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 522.51 g/mol, XLogP of 1.35, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71075434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).