(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H29F4N3O7 — CID 67486918

IUPAC(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(C(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)cc1
InChIInChI=1S/C30H29F4N3O7/c1-28(2,3)19-10-8-17(9-11-19)24(16-4-6-18(7-5-16)25(39)35-15-22(38)26(40)41)37-27(42)36-20-12-13-23-21(14-20)29(31,32)44-30(33,34)43-23/h4-14,22,24,38H,15H2,1-3H3,(H,35,39)(H,40,41)(H2,36,37,42)/t22-,24?/m1/s1
InChIKeyKCPCSGFYAUITMF-LETIRJCYSA-N
MW619.57 g/mol
LogP5.08
Rot. Bonds8

About (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 67486918) has the molecular formula C30H29F4N3O7 and a molecular weight of 619.57 g/mol. Its IUPAC name is (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID67486918
Molecular FormulaC30H29F4N3O7
Molecular Weight619.57 g/mol
Exact Mass619.19
IUPAC Name(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(C(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)cc1
InChIInChI=1S/C30H29F4N3O7/c1-28(2,3)19-10-8-17(9-11-19)24(16-4-6-18(7-5-16)25(39)35-15-22(38)26(40)41)37-27(42)36-20-12-13-23-21(14-20)29(31,32)44-30(33,34)43-23/h4-14,22,24,38H,15H2,1-3H3,(H,35,39)(H,40,41)(H2,36,37,42)/t22-,24?/m1/s1
InChIKeyKCPCSGFYAUITMF-LETIRJCYSA-N
XLogP5.08
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311159
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
4-[(4-tert-butylphenyl)-[(4-methyl-3-methylsulfonylphenyl)carbamoylamino]methyl]benzoic acid
CID 22501902
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526565
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
CID 107833075
3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
CID 146224554
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 67486918) is (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1ccc(C(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is KCPCSGFYAUITMF-LETIRJCYSA-N. The full InChI is InChI=1S/C30H29F4N3O7/c1-28(2,3)19-10-8-17(9-11-19)24(16-4-6-18(7-5-16)25(39)35-15-22(38)26(40)41)37-27(42)36-20-12-13-23-21(14-20)29(31,32)44-30(33,34)43-23/h4-14,22,24,38H,15H2,1-3H3,(H,35,39)(H,40,41)(H2,36,37,42)/t22-,24?/m1/s1.
What are the key properties of (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 619.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67486918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).