(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid

C14H16ClNO4 — CID 129365541

IUPAC(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-7(2)12(14(18)19)16-13(17)11-6-8-5-9(15)3-4-10(8)20-11/h3-5,7,11-12H,6H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyBLYLIUPZXLWWED-NEPJUHHUSA-N
MW297.74 g/mol
LogP1.87
Rot. Bonds4

About (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 129365541) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID129365541
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-7(2)12(14(18)19)16-13(17)11-6-8-5-9(15)3-4-10(8)20-11/h3-5,7,11-12H,6H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyBLYLIUPZXLWWED-NEPJUHHUSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
5-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103782304
(2S)-5-chloro-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94809931
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103801385
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-N-(1-naphthalen-2-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46585233
(2R)-5-chloro-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26811005
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
5-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103933520
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid (CID 129365541) is (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H]1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is BLYLIUPZXLWWED-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-7(2)12(14(18)19)16-13(17)11-6-8-5-9(15)3-4-10(8)20-11/h3-5,7,11-12H,6H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 297.74 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 129365541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).