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

C19H21NO4 — CID 11727164

IUPACmethyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4/c1-23-18(21)13-17(12-15-8-4-2-5-9-15)20-19(22)24-14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyNEXAVCUTZADVEU-KRWDZBQOSA-N
MW327.38 g/mol
LogP3.09
Rot. Bonds7

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

methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11727164) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID11727164
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4/c1-23-18(21)13-17(12-15-8-4-2-5-9-15)20-19(22)24-14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyNEXAVCUTZADVEU-KRWDZBQOSA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 11727164) is methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is NEXAVCUTZADVEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-18(21)13-17(12-15-8-4-2-5-9-15)20-19(22)24-14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 327.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11727164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).