(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid

C26H28N4O6 — CID 84973130

IUPAC(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C26H28N4O6/c1-2-20(26(35)29-22(25(27)34)15-24(32)33)28-23(31)13-12-19-14-21(30-36-19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14,20,22H,2,12-13,15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,32,33)/t20-,22-/m0/s1
InChIKeyBMJUABISSDGKOA-UNMCSNQZSA-N
MW492.53 g/mol
LogP2.28
Rot. Bonds12

About (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid

(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid (PubChem CID 84973130) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid
PubChem CID84973130
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C26H28N4O6/c1-2-20(26(35)29-22(25(27)34)15-24(32)33)28-23(31)13-12-19-14-21(30-36-19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14,20,22H,2,12-13,15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,32,33)/t20-,22-/m0/s1
InChIKeyBMJUABISSDGKOA-UNMCSNQZSA-N
XLogP2.28
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[3-(3'-Chlorobiphenyl-4-Yl)isoxazol-5-Yl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861564
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
N-[(2r)-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}-4-(Hydroxyamino)-4-Oxobutanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 121493953
N-[3-(3-Phenylisoxazol-5-Yl)propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861565
tert-butyl N-[4-[3-[[4-(hydroxycarbamoyl)phenyl]methylcarbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
CID 126648983
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
N-{(2s)-3-[(S)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 70698423
N-{(2s)-3-[(R)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Alanyl-L-Alaninamide
CID 71563039
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 127033642
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid (CID 84973130) is (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid is CC[C@H](NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid?
The InChIKey is BMJUABISSDGKOA-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-2-20(26(35)29-22(25(27)34)15-24(32)33)28-23(31)13-12-19-14-21(30-36-19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14,20,22H,2,12-13,15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,32,33)/t20-,22-/m0/s1.
What are the key properties of (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid?
(3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid has a molecular weight of 492.53 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 84973130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).