(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid

C14H21NO3S — CID 120510529

IUPAC(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CN[C@H](C(=O)O)C(C)C)ccc1SC
InChIInChI=1S/C14H21NO3S/c1-9(2)13(14(16)17)15-8-10-5-6-12(19-4)11(7-10)18-3/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyYOUMLNBKDOGZFL-ZDUSSCGKSA-N
MW283.39 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid

(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120510529) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID120510529
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CN[C@H](C(=O)O)C(C)C)ccc1SC
InChIInChI=1S/C14H21NO3S/c1-9(2)13(14(16)17)15-8-10-5-6-12(19-4)11(7-10)18-3/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyYOUMLNBKDOGZFL-ZDUSSCGKSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
CID 103884180
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid (CID 120510529) is (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid is COc1cc(CN[C@H](C(=O)O)C(C)C)ccc1SC.
What is the InChIKey of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is YOUMLNBKDOGZFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)13(14(16)17)15-8-10-5-6-12(19-4)11(7-10)18-3/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).