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

C23H25N3O8 — CID 67935929

IUPAC(2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid
SMILESCOC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)c2cc(C[C@H](N)C(=O)O)ccc2O)C1
InChIInChI=1S/C23H25N3O8/c1-32-20-11-16(34-25-20)12-26(23(31)33-13-14-5-3-2-4-6-14)21(28)17-9-15(7-8-19(17)27)10-18(24)22(29)30/h2-9,16,18,27H,10-13,24H2,1H3,(H,29,30)/t16?,18-/m0/s1
InChIKeyQFTDULWJTXDXDM-DAFXYXGESA-N
MW471.47 g/mol
LogP1.87
Rot. Bonds8

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

(2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid (PubChem CID 67935929) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid
PubChem CID67935929
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid
SMILESCOC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)c2cc(C[C@H](N)C(=O)O)ccc2O)C1
InChIInChI=1S/C23H25N3O8/c1-32-20-11-16(34-25-20)12-26(23(31)33-13-14-5-3-2-4-6-14)21(28)17-9-15(7-8-19(17)27)10-18(24)22(29)30/h2-9,16,18,27H,10-13,24H2,1H3,(H,29,30)/t16?,18-/m0/s1
InChIKeyQFTDULWJTXDXDM-DAFXYXGESA-N
XLogP1.87
TPSA160.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[3-[(3-ethylsulfanyl-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
CID 67936307
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638310
(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-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54205679
benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638248
benzyl N-[2-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]carbamate
CID 54104306
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid (CID 67935929) is (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid is COC1=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-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid?
The InChIKey is QFTDULWJTXDXDM-DAFXYXGESA-N. The full InChI is InChI=1S/C23H25N3O8/c1-32-20-11-16(34-25-20)12-26(23(31)33-13-14-5-3-2-4-6-14)21(28)17-9-15(7-8-19(17)27)10-18(24)22(29)30/h2-9,16,18,27H,10-13,24H2,1H3,(H,29,30)/t16?,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid has a molecular weight of 471.47 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-hydroxy-3-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 67935929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).