(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid

C18H17NO4 — CID 70369471

IUPAC(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)C1Cc2ccccc2O1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-12(18(21)22)19(14-8-3-2-4-9-14)17(20)16-11-13-7-5-6-10-15(13)23-16/h2-10,12,16H,11H2,1H3,(H,21,22)/t12-,16?/m0/s1
InChIKeyHQTPOLVUKLXDPM-HKALDPMFSA-N
MW311.34 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid

(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid (PubChem CID 70369471) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid
PubChem CID70369471
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)C1Cc2ccccc2O1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-12(18(21)22)19(14-8-3-2-4-9-14)17(20)16-11-13-7-5-6-10-15(13)23-16/h2-10,12,16H,11H2,1H3,(H,21,22)/t12-,16?/m0/s1
InChIKeyHQTPOLVUKLXDPM-HKALDPMFSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid
CID 55098742
N-methyl-N-(1-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51232488
2-[2,3-dihydro-1-benzofuran-2-carbonyl(propan-2-yl)amino]acetic acid
CID 60831340
2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 55123678
N-cyclobutyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 102684830
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698818
N-cyclopentyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134060952
2-[2,3-dihydro-1-benzofuran-2-carbonyl(oxan-4-yl)amino]acetic acid
CID 154742647
N-(3-aminophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61296761
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63391507
N-(azetidin-3-yl)-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 66215662
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid (CID 70369471) is (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)C1Cc2ccccc2O1)c1ccccc1.
What is the InChIKey of (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid?
The InChIKey is HQTPOLVUKLXDPM-HKALDPMFSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12(18(21)22)19(14-8-3-2-4-9-14)17(20)16-11-13-7-5-6-10-15(13)23-16/h2-10,12,16H,11H2,1H3,(H,21,22)/t12-,16?/m0/s1.
What are the key properties of (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid?
(2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2,3-dihydro-1-benzofuran-2-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 70369471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).