(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid

C14H21NO2 — CID 129401479

IUPAC(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)Cc1ccccc1C
InChIInChI=1S/C14H21NO2/c1-4-13(14(16)17)15(5-2)10-12-9-7-6-8-11(12)3/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyULCWGVAOIRDKFA-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid

(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid (PubChem CID 129401479) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
PubChem CID129401479
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)Cc1ccccc1C
InChIInChI=1S/C14H21NO2/c1-4-13(14(16)17)15(5-2)10-12-9-7-6-8-11(12)3/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyULCWGVAOIRDKFA-ZDUSSCGKSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(diethylamino)-3-(2-methylphenyl)propanoic acid
CID 98822926
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[methyl-[(2-methylphenyl)methyl]amino]butanamide
CID 55211748
(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid
CID 124623073
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
2-(N,2-dimethylanilino)butanoic acid
CID 133150219
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
(2R)-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548461
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 39351791
2-(2-methylphenyl)acetic acid
CID 67440217
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid (CID 129401479) is (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid is CC[C@@H](C(=O)O)N(CC)Cc1ccccc1C.
What is the InChIKey of (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid?
The InChIKey is ULCWGVAOIRDKFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-13(14(16)17)15(5-2)10-12-9-7-6-8-11(12)3/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid?
(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 129401479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).