(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid

C15H21NO4 — CID 146503042

IUPAC(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
SMILESCc1ccc(COC(=O)CN[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-8-13(17)20-9-12-6-4-11(3)5-7-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyPEAGVBNWVAEMGU-AWEZNQCLSA-N
MW279.34 g/mol
LogP1.74
Rot. Bonds7

About (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid (PubChem CID 146503042) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
PubChem CID146503042
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
SMILESCc1ccc(COC(=O)CN[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-8-13(17)20-9-12-6-4-11(3)5-7-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyPEAGVBNWVAEMGU-AWEZNQCLSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid with MolForge

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Related Compounds

benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
CID 146503139
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 54296173
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
CID 22859676
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468608

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid (CID 146503042) is (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid is Cc1ccc(COC(=O)CN[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid?
The InChIKey is PEAGVBNWVAEMGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-8-13(17)20-9-12-6-4-11(3)5-7-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 146503042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).