[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C15H21NO4 — CID 2652348

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c1O
InChIInChI=1S/C15H21NO4/c1-9(2)11(4)16-13(17)8-20-15(19)12-7-5-6-10(3)14(12)18/h5-7,9,11,18H,8H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyCEAVDUCLIOYEAL-NSHDSACASA-N
MW279.34 g/mol
LogP2.02
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2652348) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2652348
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c1O
InChIInChI=1S/C15H21NO4/c1-9(2)11(4)16-13(17)8-20-15(19)12-7-5-6-10(3)14(12)18/h5-7,9,11,18H,8H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyCEAVDUCLIOYEAL-NSHDSACASA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 18201311
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2645595
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7857667
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 42968395
(2-benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2652348) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c1O.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is CEAVDUCLIOYEAL-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)11(4)16-13(17)8-20-15(19)12-7-5-6-10(3)14(12)18/h5-7,9,11,18H,8H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2652348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).