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

C26H26N4O8 — CID 50991880

IUPAC(3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](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)/t20-,21-/m0/s1
InChIKeyNZUPMMOEPOVBQE-SFTDATJTSA-N
MW522.51 g/mol
LogP1.35
Rot. Bonds13

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

(3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 50991880) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID50991880
Molecular FormulaC26H26N4O8
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name(3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](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)/t20-,21-/m0/s1
InChIKeyNZUPMMOEPOVBQE-SFTDATJTSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 50991880) is (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NZUPMMOEPOVBQE-SFTDATJTSA-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)/t20-,21-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-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 (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 50991880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).