(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

C27H22F2N2O4 — CID 177030398

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1cccc(Cc2cc(CO)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C27H22F2N2O4/c28-22-5-2-6-23(29)25(22)26(33)31-24(27(34)35)13-17-4-1-3-16(9-17)10-20-12-18(15-32)11-19-7-8-30-14-21(19)20/h1-9,11-12,14,24,32H,10,13,15H2,(H,31,33)(H,34,35)/t24-/m0/s1
InChIKeyDJSXMXSAZYAIAQ-DEOSSOPVSA-N
MW476.48 g/mol
LogP4.02
Rot. Bonds8

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (PubChem CID 177030398) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
PubChem CID177030398
Molecular FormulaC27H22F2N2O4
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1cccc(Cc2cc(CO)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C27H22F2N2O4/c28-22-5-2-6-23(29)25(22)26(33)31-24(27(34)35)13-17-4-1-3-16(9-17)10-20-12-18(15-32)11-19-7-8-30-14-21(19)20/h1-9,11-12,14,24,32H,10,13,15H2,(H,31,33)(H,34,35)/t24-/m0/s1
InChIKeyDJSXMXSAZYAIAQ-DEOSSOPVSA-N
XLogP4.02
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029983
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902
3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
CID 177030793
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
CID 177030432
2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
CID 177030630
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 11237587
3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030713
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid
CID 177030365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid (CID 177030398) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1cccc(Cc2cc(CO)cc3ccncc23)c1)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The InChIKey is DJSXMXSAZYAIAQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22F2N2O4/c28-22-5-2-6-23(29)25(22)26(33)31-24(27(34)35)13-17-4-1-3-16(9-17)10-20-12-18(15-32)11-19-7-8-30-14-21(19)20/h1-9,11-12,14,24,32H,10,13,15H2,(H,31,33)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid has a molecular weight of 476.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177030398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).