2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid

C14H15ClN2O4S — CID 170879351

IUPAC2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)ccc1OCc1cnc(Cl)s1
InChIInChI=1S/C14H15ClN2O4S/c1-20-12-5-8(4-10(16)13(18)19)2-3-11(12)21-7-9-6-17-14(15)22-9/h2-3,5-6,10H,4,7,16H2,1H3,(H,18,19)
InChIKeyBEPYTJYYQSKIDM-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.34
Rot. Bonds7

About 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid

2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid (PubChem CID 170879351) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid
PubChem CID170879351
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)ccc1OCc1cnc(Cl)s1
InChIInChI=1S/C14H15ClN2O4S/c1-20-12-5-8(4-10(16)13(18)19)2-3-11(12)21-7-9-6-17-14(15)22-9/h2-3,5-6,10H,4,7,16H2,1H3,(H,18,19)
InChIKeyBEPYTJYYQSKIDM-UHFFFAOYSA-N
XLogP2.34
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propanoic acid
CID 117417115
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoic acid
CID 3897212
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
(2S)-2-amino-3-(5,6-dimethoxy-3-pyridinyl)propanoic acid
CID 169025372
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-methoxy-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019580

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid (CID 170879351) is 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid is COc1cc(CC(N)C(=O)O)ccc1OCc1cnc(Cl)s1.
What is the InChIKey of 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid?
The InChIKey is BEPYTJYYQSKIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-20-12-5-8(4-10(16)13(18)19)2-3-11(12)21-7-9-6-17-14(15)22-9/h2-3,5-6,10H,4,7,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid?
2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid has a molecular weight of 342.80 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 170879351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).