methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate

C16H25NO5 — CID 118681185

IUPACmethyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)N(Cc1ccccc1)C[C@H](O)CO
InChIInChI=1S/C16H25NO5/c1-21-12-14(8-16(20)22-2)17(10-15(19)11-18)9-13-6-4-3-5-7-13/h3-7,14-15,18-19H,8-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyORBOKECWCXMGMO-LOACHALJSA-N
MW311.38 g/mol
LogP0.42
Rot. Bonds10

About methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate

methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate (PubChem CID 118681185) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate
PubChem CID118681185
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)N(Cc1ccccc1)C[C@H](O)CO
InChIInChI=1S/C16H25NO5/c1-21-12-14(8-16(20)22-2)17(10-15(19)11-18)9-13-6-4-3-5-7-13/h3-7,14-15,18-19H,8-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyORBOKECWCXMGMO-LOACHALJSA-N
XLogP0.42
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate?
The IUPAC name of methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate (CID 118681185) is methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate.
What is the SMILES notation for methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate?
The canonical SMILES for methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate is COCC(CC(=O)OC)N(Cc1ccccc1)C[C@H](O)CO.
What is the InChIKey of methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate?
The InChIKey is ORBOKECWCXMGMO-LOACHALJSA-N. The full InChI is InChI=1S/C16H25NO5/c1-21-12-14(8-16(20)22-2)17(10-15(19)11-18)9-13-6-4-3-5-7-13/h3-7,14-15,18-19H,8-12H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate?
methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate has a molecular weight of 311.38 g/mol, XLogP of 0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(2S)-2,3-dihydroxypropyl]amino]-4-methoxybutanoate is sourced from PubChem (CID 118681185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).