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

C13H17NO4 — CID 11242166

IUPACmethyl (3S)-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(8-12(15)17-2)14-13(16)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyHSKIGKMMMZQYID-JTQLQIEISA-N
MW251.28 g/mol
LogP1.86
Rot. Bonds5

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

methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11242166) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID11242166
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (3S)-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(8-12(15)17-2)14-13(16)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyHSKIGKMMMZQYID-JTQLQIEISA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate (CID 11242166) is methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HSKIGKMMMZQYID-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(8-12(15)17-2)14-13(16)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 251.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11242166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).