(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid

C19H17NO5 — CID 22093535

IUPAC(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)CNC(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H17NO5/c21-15(10-18(22)23)11-20-19(24)13-7-5-12(6-8-13)17-9-14-3-1-2-4-16(14)25-17/h1-9,15,21H,10-11H2,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyZNQOCXPXHBNLLT-HNNXBMFYSA-N
MW339.35 g/mol
LogP2.67
Rot. Bonds6

About (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid

(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22093535) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID22093535
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)CNC(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H17NO5/c21-15(10-18(22)23)11-20-19(24)13-7-5-12(6-8-13)17-9-14-3-1-2-4-16(14)25-17/h1-9,15,21H,10-11H2,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyZNQOCXPXHBNLLT-HNNXBMFYSA-N
XLogP2.67
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
CID 68534596
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110910012
4-(1-benzofuran-2-yl)-N-[4-(hydroxyamino)-4-oxo-3-(phenylmethoxymethoxy)butyl]benzamide
CID 18468240
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 163584268
(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid
CID 78953838
3-acetamido-3-(1-benzofuran-2-yl)propanoic acid
CID 63897695
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
4-(1-benzofuran-2-yl)-N-[(2S)-5-(hydroxyamino)-1-morpholin-4-yl-1,5-dioxopentan-2-yl]benzamide
CID 59901661

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid (CID 22093535) is (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid is O=C(O)C[C@H](O)CNC(=O)c1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZNQOCXPXHBNLLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-15(10-18(22)23)11-20-19(24)13-7-5-12(6-8-13)17-9-14-3-1-2-4-16(14)25-17/h1-9,15,21H,10-11H2,(H,20,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid?
(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22093535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).