(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid

C13H14ClNO6 — CID 104964879

IUPAC(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H14ClNO6/c1-6(16)10(13(18)19)15-12(17)7-4-8(14)11-9(5-7)20-2-3-21-11/h4-6,10,16H,2-3H2,1H3,(H,15,17)(H,18,19)/t6-,10+/m1/s1
InChIKeyITSDNEFTIPQOKE-LDWIPMOCSA-N
MW315.71 g/mol
LogP0.68
Rot. Bonds4

About (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104964879) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104964879
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C13H14ClNO6/c1-6(16)10(13(18)19)15-12(17)7-4-8(14)11-9(5-7)20-2-3-21-11/h4-6,10,16H,2-3H2,1H3,(H,15,17)(H,18,19)/t6-,10+/m1/s1
InChIKeyITSDNEFTIPQOKE-LDWIPMOCSA-N
XLogP0.68
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
5-chloro-N-[(2R)-1-(furan-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51938289

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid (CID 104964879) is (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is ITSDNEFTIPQOKE-LDWIPMOCSA-N. The full InChI is InChI=1S/C13H14ClNO6/c1-6(16)10(13(18)19)15-12(17)7-4-8(14)11-9(5-7)20-2-3-21-11/h4-6,10,16H,2-3H2,1H3,(H,15,17)(H,18,19)/t6-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 315.71 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).