(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C20H32N2O6 — CID 126511086

IUPAC(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])N(c1ccc(C)c(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1)C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C20H32N2O6/c1-14-5-6-17(22(7-9-23)8-10-24)12-15(14)11-16(13-18(25)26)21-19(27)28-20(2,3)4/h5-6,12,16,23-24H,7-11,13H2,1-4H3,(H,21,27)(H,25,26)/t16-/m0/s1/i7D2,8D2,9D2,10D2
InChIKeyMMLHJZHYNOEQCC-LKPOTSTQSA-N
MW404.53 g/mol
LogP1.70
Rot. Bonds10

About (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 126511086) has the molecular formula C20H32N2O6 and a molecular weight of 404.53 g/mol. Its IUPAC name is (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID126511086
Molecular FormulaC20H32N2O6
Molecular Weight404.53 g/mol
Exact Mass404.28
IUPAC Name(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILES[2H]C([2H])(O)C([2H])([2H])N(c1ccc(C)c(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1)C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C20H32N2O6/c1-14-5-6-17(22(7-9-23)8-10-24)12-15(14)11-16(13-18(25)26)21-19(27)28-20(2,3)4/h5-6,12,16,23-24H,7-11,13H2,1-4H3,(H,21,27)(H,25,26)/t16-/m0/s1/i7D2,8D2,9D2,10D2
InChIKeyMMLHJZHYNOEQCC-LKPOTSTQSA-N
XLogP1.70
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.70
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

(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
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
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
2-[(1R)-2-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276623
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175097002
4-(2,5-dibromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332896
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 126511086) is (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is [2H]C([2H])(O)C([2H])([2H])N(c1ccc(C)c(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c1)C([2H])([2H])C([2H])([2H])O.
What is the InChIKey of (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MMLHJZHYNOEQCC-LKPOTSTQSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-14-5-6-17(22(7-9-23)8-10-24)12-15(14)11-16(13-18(25)26)21-19(27)28-20(2,3)4/h5-6,12,16,23-24H,7-11,13H2,1-4H3,(H,21,27)(H,25,26)/t16-/m0/s1/i7D2,8D2,9D2,10D2.
What are the key properties of (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 404.53 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 126511086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).