(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid

C24H27N3O7S — CID 67936307

IUPAC(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
SMILESCCSC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)c2cc(C[C@H](N)C(=O)O)ccc2O)C1
InChIInChI=1S/C24H27N3O7S/c1-2-35-21-12-17(34-26-21)13-27(24(32)33-14-15-6-4-3-5-7-15)22(29)18-10-16(8-9-20(18)28)11-19(25)23(30)31/h3-10,17,19,28H,2,11-14,25H2,1H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyQUWNFBFNAWNXHX-NNBQYGFHSA-N
MW501.56 g/mol
LogP2.98
Rot. Bonds9

About (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid

(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 67936307) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
PubChem CID67936307
Molecular FormulaC24H27N3O7S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
SMILESCCSC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)c2cc(C[C@H](N)C(=O)O)ccc2O)C1
InChIInChI=1S/C24H27N3O7S/c1-2-35-21-12-17(34-26-21)13-27(24(32)33-14-15-6-4-3-5-7-15)22(29)18-10-16(8-9-20(18)28)11-19(25)23(30)31/h3-10,17,19,28H,2,11-14,25H2,1H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyQUWNFBFNAWNXHX-NNBQYGFHSA-N
XLogP2.98
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid
CID 67935929
(2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
CID 57262519
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638310
benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638248
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
CID 67737535
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54205679
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid (CID 67936307) is (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid is CCSC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)c2cc(C[C@H](N)C(=O)O)ccc2O)C1.
What is the InChIKey of (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is QUWNFBFNAWNXHX-NNBQYGFHSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-2-35-21-12-17(34-26-21)13-27(24(32)33-14-15-6-4-3-5-7-15)22(29)18-10-16(8-9-20(18)28)11-19(25)23(30)31/h3-10,17,19,28H,2,11-14,25H2,1H3,(H,30,31)/t17?,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid?
(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 501.56 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 67936307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).