(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid

C12H17NO4S — CID 87287970

IUPAC(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
SMILESCOc1ccc(CN[C@@H](CS)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4S/c1-16-10-4-3-8(5-11(10)17-2)6-13-9(7-18)12(14)15/h3-5,9,13,18H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyKZZWUVGJWSCFTB-VIFPVBQESA-N
MW271.34 g/mol
LogP1.18
Rot. Bonds7

About (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid

(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid (PubChem CID 87287970) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
PubChem CID87287970
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
SMILESCOc1ccc(CN[C@@H](CS)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4S/c1-16-10-4-3-8(5-11(10)17-2)6-13-9(7-18)12(14)15/h3-5,9,13,18H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyKZZWUVGJWSCFTB-VIFPVBQESA-N
XLogP1.18
TPSA67.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107769128
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 174778343
(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid (CID 87287970) is (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid is COc1ccc(CN[C@@H](CS)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
The InChIKey is KZZWUVGJWSCFTB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-10-4-3-8(5-11(10)17-2)6-13-9(7-18)12(14)15/h3-5,9,13,18H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid?
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87287970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).