(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid

C13H14ClNO3 — CID 58433526

IUPAC(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C13H14ClNO3/c1-7-9(4-5-11(15-3)12(7)14)6-10(8(2)16)13(17)18/h4-5,8,10,16H,6H2,1-2H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyLPYIRGBONDWMGI-WCBMZHEXSA-N
MW267.71 g/mol
LogP2.82
Rot. Bonds4

About (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid

(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid (PubChem CID 58433526) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
PubChem CID58433526
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C13H14ClNO3/c1-7-9(4-5-11(15-3)12(7)14)6-10(8(2)16)13(17)18/h4-5,8,10,16H,6H2,1-2H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyLPYIRGBONDWMGI-WCBMZHEXSA-N
XLogP2.82
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433633
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide
CID 58433719
2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide
CID 58433586
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
CID 58433537
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide
CID 157362225
tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide
CID 123240104
(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol
CID 58433641
(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine
CID 158446013
(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
CID 59193069
3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
CID 116930728

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid (CID 58433526) is (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid is [C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid?
The InChIKey is LPYIRGBONDWMGI-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-7-9(4-5-11(15-3)12(7)14)6-10(8(2)16)13(17)18/h4-5,8,10,16H,6H2,1-2H3,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid?
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 58433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).