(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C22H26N4O8 — CID 46861565

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIInChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKeyLIIRZRQVACDFBI-HOTGVXAUSA-N
MW474.47 g/mol
LogP0.46
Rot. Bonds14

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 46861565) has the molecular formula C22H26N4O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID46861565
Molecular FormulaC22H26N4O8
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIInChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKeyLIIRZRQVACDFBI-HOTGVXAUSA-N
XLogP0.46
TPSA201.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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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-[(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-{(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
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
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736
(4S)-5-amino-4-[[(2R)-4-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991588
(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209107
N-cyclohexyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093740
(R)-4-(((S)-1-(((S)-1-Amino-4-Carboxy-1-Oxobutan-2-Yl)amino)-4-Carboxy-1-Oxobutan-2-Yl)amino)-3-((3-(3'-Chloro-[1,1'-Biphenyl]-4-Yl)isoxazol-5-Yl)methyl)-4-Oxobutanoate
CID 121488085
3-{[1-(2-Acetamido-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)phosphoryl}-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
CID 91895993
trans-methyl (1S,2S)-2-[(S)-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
CID 3247344

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 46861565) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is LIIRZRQVACDFBI-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 474.47 g/mol, XLogP of 0.46, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46861565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).