[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C15H21NO4 — CID 2640140

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)11(3)16-14(18)9-20-15(19)13-6-4-12(8-17)5-7-13/h4-7,10-11,17H,8-9H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyARKANSBNQZKDPR-NSHDSACASA-N
MW279.34 g/mol
LogP1.50
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2640140) 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] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2640140
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)11(3)16-14(18)9-20-15(19)13-6-4-12(8-17)5-7-13/h4-7,10-11,17H,8-9H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyARKANSBNQZKDPR-NSHDSACASA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate with MolForge

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845558
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2645754
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 60623787
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2640140) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is ARKANSBNQZKDPR-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)11(3)16-14(18)9-20-15(19)13-6-4-12(8-17)5-7-13/h4-7,10-11,17H,8-9H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.50, 6 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] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2640140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).