(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid

C17H27NO3 — CID 27282104

IUPAC(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid
SMILESCOc1cccc([C@H](CCN(C(C)C)C(C)C)C(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-12(2)18(13(3)4)10-9-16(17(19)20)14-7-6-8-15(11-14)21-5/h6-8,11-13,16H,9-10H2,1-5H3,(H,19,20)/t16-/m0/s1
InChIKeySPTHTRRGSDWSLA-INIZCTEOSA-N
MW293.41 g/mol
LogP3.37
Rot. Bonds8

About (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid

(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid (PubChem CID 27282104) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid
PubChem CID27282104
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid
SMILESCOc1cccc([C@H](CCN(C(C)C)C(C)C)C(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-12(2)18(13(3)4)10-9-16(17(19)20)14-7-6-8-15(11-14)21-5/h6-8,11-13,16H,9-10H2,1-5H3,(H,19,20)/t16-/m0/s1
InChIKeySPTHTRRGSDWSLA-INIZCTEOSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551
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CID 141007256
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
2-(3-methoxyphenyl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82141396
2-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82095274
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid?
The IUPAC name of (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid (CID 27282104) is (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid.
What is the SMILES notation for (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid?
The canonical SMILES for (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid is COc1cccc([C@H](CCN(C(C)C)C(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid?
The InChIKey is SPTHTRRGSDWSLA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)18(13(3)4)10-9-16(17(19)20)14-7-6-8-15(11-14)21-5/h6-8,11-13,16H,9-10H2,1-5H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid?
(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 27282104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).