2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid

C16H21NO5 — CID 125133876

IUPAC2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCCO[C@H]1C[C@@H]1C(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-2-21-14-9-13(14)16(20)17-8-7-11-3-5-12(6-4-11)22-10-15(18)19/h3-6,13-14H,2,7-10H2,1H3,(H,17,20)(H,18,19)/t13-,14-/m0/s1
InChIKeyOVDCUBBTHHISCX-KBPBESRZSA-N
MW307.35 g/mol
LogP1.23
Rot. Bonds9

About 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 125133876) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
PubChem CID125133876
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCCO[C@H]1C[C@@H]1C(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-2-21-14-9-13(14)16(20)17-8-7-11-3-5-12(6-4-11)22-10-15(18)19/h3-6,13-14H,2,7-10H2,1H3,(H,17,20)(H,18,19)/t13-,14-/m0/s1
InChIKeyOVDCUBBTHHISCX-KBPBESRZSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[(1R,2R)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid
CID 125133879
2-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232045
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529051
2-[4-[2-(oxolane-2-carbonylamino)ethyl]phenoxy]acetic acid
CID 119255885
2-[4-[2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 119255611
4-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]benzoic acid
CID 119165465
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
2-[4-[2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 119255649
2-[4-[2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 119255824
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid (CID 125133876) is 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid is CCO[C@H]1C[C@@H]1C(=O)NCCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is OVDCUBBTHHISCX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-21-14-9-13(14)16(20)17-8-7-11-3-5-12(6-4-11)22-10-15(18)19/h3-6,13-14H,2,7-10H2,1H3,(H,17,20)(H,18,19)/t13-,14-/m0/s1.
What are the key properties of 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1S,2S)-2-ethoxycyclopropanecarbonyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 125133876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).