2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate

C20H24F2N4O3 — CID 122525369

IUPAC2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate
SMILESCC(C)(C)COC(=O)[C@H](Cc1ccc(N)nc1)NC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C20H24F2N4O3/c1-20(2,3)10-29-19(28)16(6-11-4-5-17(24)25-9-11)26-18(27)12-7-14(22)15(23)8-13(12)21/h4-5,7-9,16H,6,10,23H2,1-3H3,(H2,24,25)(H,26,27)/t16-/m0/s1
InChIKeyUJOKEOIGFPFBJG-INIZCTEOSA-N
MW406.43 g/mol
LogP2.45
Rot. Bonds6

About 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate

2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate (PubChem CID 122525369) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate
PubChem CID122525369
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate
SMILESCC(C)(C)COC(=O)[C@H](Cc1ccc(N)nc1)NC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C20H24F2N4O3/c1-20(2,3)10-29-19(28)16(6-11-4-5-17(24)25-9-11)26-18(27)12-7-14(22)15(23)8-13(12)21/h4-5,7-9,16H,6,10,23H2,1-3H3,(H2,24,25)(H,26,27)/t16-/m0/s1
InChIKeyUJOKEOIGFPFBJG-INIZCTEOSA-N
XLogP2.45
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate with MolForge

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Related Compounds

N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide
CID 135376448
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
CID 67030303
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
ethyl (2S)-2-[[2,5-difluoro-4-[[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471963
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
CID 67029667
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 67205627
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate (CID 122525369) is 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate is CC(C)(C)COC(=O)[C@H](Cc1ccc(N)nc1)NC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate?
The InChIKey is UJOKEOIGFPFBJG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-20(2,3)10-29-19(28)16(6-11-4-5-17(24)25-9-11)26-18(27)12-7-14(22)15(23)8-13(12)21/h4-5,7-9,16H,6,10,23H2,1-3H3,(H2,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate?
2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate has a molecular weight of 406.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-(6-amino-3-pyridinyl)propanoate is sourced from PubChem (CID 122525369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).