(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate

C32H48N2O9 — CID 167685658

IUPAC(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate
SMILESCC(C)[C@@H](O)C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1C.COC(=O)c1ccc([C@H](C)NC(=O)[C@H](O)C(C)C)cc1C
InChIInChI=1S/C16H23NO4.C11H15NO2.C5H10O3/c1-9(2)14(18)15(19)17-11(4)12-6-7-13(10(3)8-12)16(20)21-5;1-7-6-9(8(2)12)4-5-10(7)11(13)14-3;1-3(2)4(6)5(7)8/h6-9,11,14,18H,1-5H3,(H,17,19);4-6,8H,12H2,1-3H3;3-4,6H,1-2H3,(H,7,8)/t11-,14+;8-;4-/m001/s1
InChIKeyWECMTJKZKJTMLL-XDHHQUDPSA-N
MW604.74 g/mol
LogP3.86
Rot. Bonds9

About (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate

(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate (PubChem CID 167685658) has the molecular formula C32H48N2O9 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate
PubChem CID167685658
Molecular FormulaC32H48N2O9
Molecular Weight604.74 g/mol
Exact Mass604.34
IUPAC Name(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate
SMILESCC(C)[C@@H](O)C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1C.COC(=O)c1ccc([C@H](C)NC(=O)[C@H](O)C(C)C)cc1C
InChIInChI=1S/C16H23NO4.C11H15NO2.C5H10O3/c1-9(2)14(18)15(19)17-11(4)12-6-7-13(10(3)8-12)16(20)21-5;1-7-6-9(8(2)12)4-5-10(7)11(13)14-3;1-3(2)4(6)5(7)8/h6-9,11,14,18H,1-5H3,(H,17,19);4-6,8H,12H2,1-3H3;3-4,6H,1-2H3,(H,7,8)/t11-,14+;8-;4-/m001/s1
InChIKeyWECMTJKZKJTMLL-XDHHQUDPSA-N
XLogP3.86
TPSA185.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.74
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
CID 88925202
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
methyl 2-[(1S)-1-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]ethyl]benzoate
CID 164519061
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
methyl 5-[(1R)-1-aminoethyl]-2-hydroxybenzoate
CID 131104948
methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate
CID 171791978
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate?
The IUPAC name of (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate (CID 167685658) is (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate.
What is the SMILES notation for (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate?
The canonical SMILES for (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate is CC(C)[C@@H](O)C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1C.COC(=O)c1ccc([C@H](C)NC(=O)[C@H](O)C(C)C)cc1C.
What is the InChIKey of (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate?
The InChIKey is WECMTJKZKJTMLL-XDHHQUDPSA-N. The full InChI is InChI=1S/C16H23NO4.C11H15NO2.C5H10O3/c1-9(2)14(18)15(19)17-11(4)12-6-7-13(10(3)8-12)16(20)21-5;1-7-6-9(8(2)12)4-5-10(7)11(13)14-3;1-3(2)4(6)5(7)8/h6-9,11,14,18H,1-5H3,(H,17,19);4-6,8H,12H2,1-3H3;3-4,6H,1-2H3,(H,7,8)/t11-,14+;8-;4-/m001/s1.
What are the key properties of (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate?
(2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate has a molecular weight of 604.74 g/mol, XLogP of 3.86, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-methylbutanoic acid;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate;methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]ethyl]-2-methylbenzoate is sourced from PubChem (CID 167685658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).