methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate

C14H19N3O4 — CID 139232517

IUPACmethyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](NC(=O)[C@H](C)N)N(c2ccccc2)O1
InChIInChI=1S/C14H19N3O4/c1-9(15)13(18)16-12-8-11(14(19)20-2)21-17(12)10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,18)/t9-,11+,12-/m0/s1
InChIKeyQHTQLBKBPVCOSA-WCQGTBRESA-N
MW293.32 g/mol
LogP0.16
Rot. Bonds4

About methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate

methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 139232517) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID139232517
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](NC(=O)[C@H](C)N)N(c2ccccc2)O1
InChIInChI=1S/C14H19N3O4/c1-9(15)13(18)16-12-8-11(14(19)20-2)21-17(12)10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,18)/t9-,11+,12-/m0/s1
InChIKeyQHTQLBKBPVCOSA-WCQGTBRESA-N
XLogP0.16
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate (CID 139232517) is methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate is COC(=O)[C@H]1C[C@@H](NC(=O)[C@H](C)N)N(c2ccccc2)O1.
What is the InChIKey of methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is QHTQLBKBPVCOSA-WCQGTBRESA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(15)13(18)16-12-8-11(14(19)20-2)21-17(12)10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,18)/t9-,11+,12-/m0/s1.
What are the key properties of methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate?
methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-[[(2S)-2-aminopropanoyl]amino]-2-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 139232517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).