(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid

C14H19NO4 — CID 70475085

IUPAC(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
SMILESCC1(C)OCC(Cc2ccc([C@H](N)C(=O)O)cc2)O1
InChIInChI=1S/C14H19NO4/c1-14(2)18-8-11(19-14)7-9-3-5-10(6-4-9)12(15)13(16)17/h3-6,11-12H,7-8,15H2,1-2H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyJZKLNEHKZGXHJN-KIYNQFGBSA-N
MW265.31 g/mol
LogP1.47
Rot. Bonds4

About (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid

(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid (PubChem CID 70475085) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
PubChem CID70475085
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
SMILESCC1(C)OCC(Cc2ccc([C@H](N)C(=O)O)cc2)O1
InChIInChI=1S/C14H19NO4/c1-14(2)18-8-11(19-14)7-9-3-5-10(6-4-9)12(15)13(16)17/h3-6,11-12H,7-8,15H2,1-2H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyJZKLNEHKZGXHJN-KIYNQFGBSA-N
XLogP1.47
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid (CID 70475085) is (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid is CC1(C)OCC(Cc2ccc([C@H](N)C(=O)O)cc2)O1.
What is the InChIKey of (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid?
The InChIKey is JZKLNEHKZGXHJN-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2)18-8-11(19-14)7-9-3-5-10(6-4-9)12(15)13(16)17/h3-6,11-12H,7-8,15H2,1-2H3,(H,16,17)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid?
(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 70475085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).