ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate

C15H21NO3 — CID 670808

IUPACethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
SMILESCCC[C@H](C)C(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C15H21NO3/c1-4-7-11(3)14(17)16-13-9-6-8-12(10-13)15(18)19-5-2/h6,8-11H,4-5,7H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyKUKAHUAVLBEWIL-NSHDSACASA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds6

About ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate

ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate (PubChem CID 670808) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
PubChem CID670808
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
SMILESCCC[C@H](C)C(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C15H21NO3/c1-4-7-11(3)14(17)16-13-9-6-8-12(10-13)15(18)19-5-2/h6,8-11H,4-5,7H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyKUKAHUAVLBEWIL-NSHDSACASA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 836905
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
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methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-acetamidobenzoate
CID 700589
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate (CID 670808) is ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate is CCC[C@H](C)C(=O)Nc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate?
The InChIKey is KUKAHUAVLBEWIL-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-7-11(3)14(17)16-13-9-6-8-12(10-13)15(18)19-5-2/h6,8-11H,4-5,7H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate?
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate has a molecular weight of 263.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 670808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).