methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate

C18H25N3O5 — CID 101488902

IUPACmethyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)[C@H](O)C1=NO[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H25N3O5/c1-10(2)14(19)17(23)20-15(18(24)25-3)16(22)12-9-13(26-21-12)11-7-5-4-6-8-11/h4-8,10,13-16,22H,9,19H2,1-3H3,(H,20,23)/t13-,14-,15+,16-/m1/s1
InChIKeyWESCSOORGBMCLZ-LVQVYYBASA-N
MW363.41 g/mol
LogP0.51
Rot. Bonds7

About methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate

methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate (PubChem CID 101488902) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate
PubChem CID101488902
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)[C@H](O)C1=NO[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H25N3O5/c1-10(2)14(19)17(23)20-15(18(24)25-3)16(22)12-9-13(26-21-12)11-7-5-4-6-8-11/h4-8,10,13-16,22H,9,19H2,1-3H3,(H,20,23)/t13-,14-,15+,16-/m1/s1
InChIKeyWESCSOORGBMCLZ-LVQVYYBASA-N
XLogP0.51
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
The IUPAC name of methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate (CID 101488902) is methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate is COC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)[C@H](O)C1=NO[C@@H](c2ccccc2)C1.
What is the InChIKey of methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
The InChIKey is WESCSOORGBMCLZ-LVQVYYBASA-N. The full InChI is InChI=1S/C18H25N3O5/c1-10(2)14(19)17(23)20-15(18(24)25-3)16(22)12-9-13(26-21-12)11-7-5-4-6-8-11/h4-8,10,13-16,22H,9,19H2,1-3H3,(H,20,23)/t13-,14-,15+,16-/m1/s1.
What are the key properties of methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate has a molecular weight of 363.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-3-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]propanoate is sourced from PubChem (CID 101488902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).