(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid

C16H23NO4 — CID 61143659

IUPAC(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
SMILESCc1cccc(OCCC(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-11-6-5-7-12(10-11)21-9-8-13(18)17-14(15(19)20)16(2,3)4/h5-7,10,14H,8-9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyGVARUOCTTQHWJW-CQSZACIVSA-N
MW293.36 g/mol
LogP2.38
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid (PubChem CID 61143659) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
PubChem CID61143659
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
SMILESCc1cccc(OCCC(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-11-6-5-7-12(10-11)21-9-8-13(18)17-14(15(19)20)16(2,3)4/h5-7,10,14H,8-9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyGVARUOCTTQHWJW-CQSZACIVSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 43467510
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 107860093
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 62094235
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
2-[[2-(3-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467655
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926914

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid (CID 61143659) is (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid is Cc1cccc(OCCC(=O)N[C@H](C(=O)O)C(C)(C)C)c1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid?
The InChIKey is GVARUOCTTQHWJW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-6-5-7-12(10-11)21-9-8-13(18)17-14(15(19)20)16(2,3)4/h5-7,10,14H,8-9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 61143659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).