(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

C17H27NO4S — CID 99796576

IUPAC(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)Oc1cc(CN[C@H](CCSC)C(=O)O)ccc1OC
InChIInChI=1S/C17H27NO4S/c1-5-12(2)22-16-10-13(6-7-15(16)21-3)11-18-14(17(19)20)8-9-23-4/h6-7,10,12,14,18H,5,8-9,11H2,1-4H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyDQFLCRZQPOTVHZ-GXTWGEPZSA-N
MW341.47 g/mol
LogP3.17
Rot. Bonds11

About (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 99796576) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID99796576
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](C)Oc1cc(CN[C@H](CCSC)C(=O)O)ccc1OC
InChIInChI=1S/C17H27NO4S/c1-5-12(2)22-16-10-13(6-7-15(16)21-3)11-18-14(17(19)20)8-9-23-4/h6-7,10,12,14,18H,5,8-9,11H2,1-4H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyDQFLCRZQPOTVHZ-GXTWGEPZSA-N
XLogP3.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 99796576) is (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is CC[C@H](C)Oc1cc(CN[C@H](CCSC)C(=O)O)ccc1OC.
What is the InChIKey of (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DQFLCRZQPOTVHZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-12(2)22-16-10-13(6-7-15(16)21-3)11-18-14(17(19)20)8-9-23-4/h6-7,10,12,14,18H,5,8-9,11H2,1-4H3,(H,19,20)/t12-,14+/m0/s1.
What are the key properties of (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 341.47 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 99796576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).