(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid

C17H23NO5 — CID 66513851

IUPAC(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid
SMILESCCOc1cc([C@H](N)C(=O)O)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C17H23NO5/c1-2-22-14-10-12(15(18)16(19)20)8-9-13(14)23-17(21)11-6-4-3-5-7-11/h8-11,15H,2-7,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyZPXJCNDIAKWUQF-HNNXBMFYSA-N
MW321.37 g/mol
LogP2.66
Rot. Bonds6

About (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid

(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid (PubChem CID 66513851) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid
PubChem CID66513851
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid
SMILESCCOc1cc([C@H](N)C(=O)O)ccc1OC(=O)C1CCCCC1
InChIInChI=1S/C17H23NO5/c1-2-22-14-10-12(15(18)16(19)20)8-9-13(14)23-17(21)11-6-4-3-5-7-11/h8-11,15H,2-7,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyZPXJCNDIAKWUQF-HNNXBMFYSA-N
XLogP2.66
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 168590619
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66951443
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 77129521
(2S)-2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 66513349
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
CID 66947160
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
CID 141271545
[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 70554470
2-amino-2-(4-ethoxy-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 116851317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid (CID 66513851) is (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid is CCOc1cc([C@H](N)C(=O)O)ccc1OC(=O)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid?
The InChIKey is ZPXJCNDIAKWUQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-22-14-10-12(15(18)16(19)20)8-9-13(14)23-17(21)11-6-4-3-5-7-11/h8-11,15H,2-7,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid?
(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid has a molecular weight of 321.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid is sourced from PubChem (CID 66513851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).