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

C14H14ClNO5 — CID 104964498

IUPAC(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H14ClNO5/c1-6-9-5-8(15)3-4-10(9)21-12(6)13(18)16-11(7(2)17)14(19)20/h3-5,7,11,17H,1-2H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1
InChIKeyIHXQFDYBKZQFDQ-HQJQHLMTSA-N
MW311.72 g/mol
LogP1.96
Rot. Bonds4

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

(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104964498) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104964498
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H14ClNO5/c1-6-9-5-8(15)3-4-10(9)21-12(6)13(18)16-11(7(2)17)14(19)20/h3-5,7,11,17H,1-2H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1
InChIKeyIHXQFDYBKZQFDQ-HQJQHLMTSA-N
XLogP1.96
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid (CID 104964498) is (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid is Cc1c(C(=O)N[C@H](C(=O)O)[C@@H](C)O)oc2ccc(Cl)cc12.
What is the InChIKey of (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is IHXQFDYBKZQFDQ-HQJQHLMTSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-6-9-5-8(15)3-4-10(9)21-12(6)13(18)16-11(7(2)17)14(19)20/h3-5,7,11,17H,1-2H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 311.72 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).