(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C24H29NO6 — CID 158411812

IUPAC(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES[2H]C([2H])(NC(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29NO6/c1-15-6-11-19(16(2)12-15)22(28)30-14-17-7-9-18(10-8-17)20(21(26)27)13-25-23(29)31-24(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,25,29)(H,26,27)/t20-/m1/s1/i13D2
InChIKeyGZKGVCBKFIAZRP-GXBZNOFYSA-N
MW429.51 g/mol
LogP4.35
Rot. Bonds7

About (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158411812) has the molecular formula C24H29NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID158411812
Molecular FormulaC24H29NO6
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Name(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES[2H]C([2H])(NC(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29NO6/c1-15-6-11-19(16(2)12-15)22(28)30-14-17-7-9-18(10-8-17)20(21(26)27)13-25-23(29)31-24(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,25,29)(H,26,27)/t20-/m1/s1/i13D2
InChIKeyGZKGVCBKFIAZRP-GXBZNOFYSA-N
XLogP4.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 129085695
tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
CID 156562846
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 162200997
methyl 2-[4-(methylcarbamoyloxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994947
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 166007945

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158411812) is (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is [2H]C([2H])(NC(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccc(COC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GZKGVCBKFIAZRP-GXBZNOFYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-6-11-19(16(2)12-15)22(28)30-14-17-7-9-18(10-8-17)20(21(26)27)13-25-23(29)31-24(3,4)5/h6-12,20H,13-14H2,1-5H3,(H,25,29)(H,26,27)/t20-/m1/s1/i13D2.
What are the key properties of (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dideuterio-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158411812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).