methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C19H21NO5 — CID 59227080

IUPACmethyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-24-18(22)17(21)16(12-14-8-4-2-5-9-14)20-19(23)25-13-15-10-6-3-7-11-15/h2-11,16-17,21H,12-13H2,1H3,(H,20,23)/t16-,17?/m0/s1
InChIKeyLKDKNFNUPLFYKN-BHWOMJMDSA-N
MW343.38 g/mol
LogP2.06
Rot. Bonds7

About methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 59227080) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID59227080
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-24-18(22)17(21)16(12-14-8-4-2-5-9-14)20-19(23)25-13-15-10-6-3-7-11-15/h2-11,16-17,21H,12-13H2,1H3,(H,20,23)/t16-,17?/m0/s1
InChIKeyLKDKNFNUPLFYKN-BHWOMJMDSA-N
XLogP2.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 59227080) is methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LKDKNFNUPLFYKN-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H21NO5/c1-24-18(22)17(21)16(12-14-8-4-2-5-9-14)20-19(23)25-13-15-10-6-3-7-11-15/h2-11,16-17,21H,12-13H2,1H3,(H,20,23)/t16-,17?/m0/s1.
What are the key properties of methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 343.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59227080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).