4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid

C15H21NO6 — CID 103668903

IUPAC4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCCOCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO6/c1-20-9-10-21-8-7-13(14(17)18)16-15(19)22-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,19)(H,17,18)
InChIKeyYNSDGGZRHWYOJO-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.42
Rot. Bonds10

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

4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103668903) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103668903
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCCOCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO6/c1-20-9-10-21-8-7-13(14(17)18)16-15(19)22-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,19)(H,17,18)
InChIKeyYNSDGGZRHWYOJO-UHFFFAOYSA-N
XLogP1.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103180018
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103668903) is 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid is COCCOCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is YNSDGGZRHWYOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-20-9-10-21-8-7-13(14(17)18)16-15(19)22-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid?
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103668903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).