(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid

C19H17F2NO4 — CID 155954462

IUPAC(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cc1ccc2c(c1)CCO2)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2NO4/c20-13-2-3-14(15(21)9-13)16(10-19(24)25)22-18(23)8-11-1-4-17-12(7-11)5-6-26-17/h1-4,7,9,16H,5-6,8,10H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyQRQCQIMKBGVUPF-INIZCTEOSA-N
MW361.34 g/mol
LogP2.77
Rot. Bonds6

About (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid

(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid (PubChem CID 155954462) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
PubChem CID155954462
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cc1ccc2c(c1)CCO2)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2NO4/c20-13-2-3-14(15(21)9-13)16(10-19(24)25)22-18(23)8-11-1-4-17-12(7-11)5-6-26-17/h1-4,7,9,16H,5-6,8,10H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyQRQCQIMKBGVUPF-INIZCTEOSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
CID 94571944
1-(2,4-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)ethanamine
CID 43804303
N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 51309755
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-fluorophenyl)acetamide
CID 51309459
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]acetamide
CID 91637761
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate
CID 97062441
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid (CID 155954462) is (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)Cc1ccc2c(c1)CCO2)c1ccc(F)cc1F.
What is the InChIKey of (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
The InChIKey is QRQCQIMKBGVUPF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2NO4/c20-13-2-3-14(15(21)9-13)16(10-19(24)25)22-18(23)8-11-1-4-17-12(7-11)5-6-26-17/h1-4,7,9,16H,5-6,8,10H2,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid?
(3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid has a molecular weight of 361.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-difluorophenyl)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 155954462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).