(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid

C13H15ClN2O3 — CID 59193069

IUPAC(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
SMILES[C-]#[N+]c1ccc(N[C@@H](C(=O)O)C(C)O)c(CC)c1Cl
InChIInChI=1S/C13H15ClN2O3/c1-4-8-9(5-6-10(15-3)11(8)14)16-12(7(2)17)13(18)19/h5-7,12,16-17H,4H2,1-2H3,(H,18,19)/t7?,12-/m1/s1
InChIKeyPLEODDBMPHYSTM-RKSKCOGQSA-N
MW282.73 g/mol
LogP2.70
Rot. Bonds5

About (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid

(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid (PubChem CID 59193069) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
PubChem CID59193069
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
SMILES[C-]#[N+]c1ccc(N[C@@H](C(=O)O)C(C)O)c(CC)c1Cl
InChIInChI=1S/C13H15ClN2O3/c1-4-8-9(5-6-10(15-3)11(8)14)16-12(7(2)17)13(18)19/h5-7,12,16-17H,4H2,1-2H3,(H,18,19)/t7?,12-/m1/s1
InChIKeyPLEODDBMPHYSTM-RKSKCOGQSA-N
XLogP2.70
TPSA73.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
CID 90153277
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
CID 58433526
benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
CID 158212456
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
(2S,3R)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 94460369
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
2-[(5-ethylthiophen-2-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 61072333
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid?
The IUPAC name of (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid (CID 59193069) is (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid is [C-]#[N+]c1ccc(N[C@@H](C(=O)O)C(C)O)c(CC)c1Cl.
What is the InChIKey of (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid?
The InChIKey is PLEODDBMPHYSTM-RKSKCOGQSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-4-8-9(5-6-10(15-3)11(8)14)16-12(7(2)17)13(18)19/h5-7,12,16-17H,4H2,1-2H3,(H,18,19)/t7?,12-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid?
(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid has a molecular weight of 282.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 59193069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).