propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate

C15H24N2O2 — CID 100653770

IUPACpropan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
SMILESCCC[C@@H](C)Nc1ccc(N)cc1C(=O)OC(C)C
InChIInChI=1S/C15H24N2O2/c1-5-6-11(4)17-14-8-7-12(16)9-13(14)15(18)19-10(2)3/h7-11,17H,5-6,16H2,1-4H3/t11-/m1/s1
InChIKeyPVSGURFTHVMRPR-LLVKDONJSA-N
MW264.37 g/mol
LogP3.43
Rot. Bonds6

About propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate

propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate (PubChem CID 100653770) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
PubChem CID100653770
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namepropan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
SMILESCCC[C@@H](C)Nc1ccc(N)cc1C(=O)OC(C)C
InChIInChI=1S/C15H24N2O2/c1-5-6-11(4)17-14-8-7-12(16)9-13(14)15(18)19-10(2)3/h7-11,17H,5-6,16H2,1-4H3/t11-/m1/s1
InChIKeyPVSGURFTHVMRPR-LLVKDONJSA-N
XLogP3.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530
5-amino-N-ethyl-2-[[(2R)-pentan-2-yl]amino]benzamide
CID 100653834
propan-2-yl 5-amino-2-(butylamino)benzoate
CID 100638483
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
5-amino-2-(butan-2-ylamino)benzamide
CID 61311336
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100639026
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate?
The IUPAC name of propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate (CID 100653770) is propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate.
What is the SMILES notation for propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate?
The canonical SMILES for propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate is CCC[C@@H](C)Nc1ccc(N)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate?
The InChIKey is PVSGURFTHVMRPR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-5-6-11(4)17-14-8-7-12(16)9-13(14)15(18)19-10(2)3/h7-11,17H,5-6,16H2,1-4H3/t11-/m1/s1.
What are the key properties of propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate?
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate has a molecular weight of 264.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate is sourced from PubChem (CID 100653770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).