2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid

C24H40N2O6 — CID 118276623

IUPAC2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
SMILESCc1ccc(N(CCO)CCO)cc1C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C24H40N2O6/c1-16-8-9-18(26(10-12-27)11-13-28)14-17(16)15-19(20(21(29)30)23(2,3)4)25-22(31)32-24(5,6)7/h8-9,14,19-20,27-28H,10-13,15H2,1-7H3,(H,25,31)(H,29,30)/t19-,20?/m1/s1
InChIKeyQILKLQUMPNABQC-FIWHBWSRSA-N
MW452.59 g/mol
LogP2.97
Rot. Bonds10

About 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid

2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid (PubChem CID 118276623) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
PubChem CID118276623
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Name2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
SMILESCc1ccc(N(CCO)CCO)cc1C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C24H40N2O6/c1-16-8-9-18(26(10-12-27)11-13-28)14-17(16)15-19(20(21(29)30)23(2,3)4)25-22(31)32-24(5,6)7/h8-9,14,19-20,27-28H,10-13,15H2,1-7H3,(H,25,31)(H,29,30)/t19-,20?/m1/s1
InChIKeyQILKLQUMPNABQC-FIWHBWSRSA-N
XLogP2.97
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276656
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511086
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510982
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid (CID 118276623) is 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid is Cc1ccc(N(CCO)CCO)cc1C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
The InChIKey is QILKLQUMPNABQC-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-16-8-9-18(26(10-12-27)11-13-28)14-17(16)15-19(20(21(29)30)23(2,3)4)25-22(31)32-24(5,6)7/h8-9,14,19-20,27-28H,10-13,15H2,1-7H3,(H,25,31)(H,29,30)/t19-,20?/m1/s1.
What are the key properties of 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid has a molecular weight of 452.59 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 118276623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).