4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid

C13H17NO5 — CID 62479111

IUPAC4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-18-8-7-11(12(15)16)14-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyDBKHJKCXWQXWNY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.40
Rot. Bonds7

About 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid

4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 62479111) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID62479111
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-18-8-7-11(12(15)16)14-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyDBKHJKCXWQXWNY-UHFFFAOYSA-N
XLogP1.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 62479111) is 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid is COCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is DBKHJKCXWQXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-8-7-11(12(15)16)14-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 62479111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).