(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid

C12H17NO4 — CID 7139541

IUPAC(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
SMILESCCCOc1c(OC)cccc1[C@H](N)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-7-17-11-8(10(13)12(14)15)5-4-6-9(11)16-2/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyYXRBOUSTMVSREI-JTQLQIEISA-N
MW239.27 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid

(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid (PubChem CID 7139541) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
PubChem CID7139541
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
SMILESCCCOc1c(OC)cccc1[C@H](N)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-7-17-11-8(10(13)12(14)15)5-4-6-9(11)16-2/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyYXRBOUSTMVSREI-JTQLQIEISA-N
XLogP1.57
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
(2R)-2-amino-2-(2-bromo-3-methoxyphenyl)acetic acid
CID 131039451
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
2-amino-2-(2-ethoxy-3-methoxyphenyl)ethanol
CID 77130049
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54846591
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 20985305
(2S)-2-amino-2-(3-methoxy-2-phenylmethoxyphenyl)ethanol
CID 66515873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid (CID 7139541) is (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid is CCCOc1c(OC)cccc1[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid?
The InChIKey is YXRBOUSTMVSREI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-7-17-11-8(10(13)12(14)15)5-4-6-9(11)16-2/h4-6,10H,3,7,13H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid?
(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid is sourced from PubChem (CID 7139541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).