(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid

C12H12ClIN2O3 — CID 90153277

IUPAC(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
SMILESCCc1c(N[C@@H](C(=O)O)[C@@H](O)I)ccc(C#N)c1Cl
InChIInChI=1S/C12H12ClIN2O3/c1-2-7-8(4-3-6(5-15)9(7)13)16-10(11(14)17)12(18)19/h3-4,10-11,16-17H,2H2,1H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyJIVOMANMMOFYON-GHMZBOCLSA-N
MW394.60 g/mol
LogP2.39
Rot. Bonds5

About (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid

(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid (PubChem CID 90153277) has the molecular formula C12H12ClIN2O3 and a molecular weight of 394.60 g/mol. Its IUPAC name is (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
PubChem CID90153277
Molecular FormulaC12H12ClIN2O3
Molecular Weight394.60 g/mol
Exact Mass393.96
IUPAC Name(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
SMILESCCc1c(N[C@@H](C(=O)O)[C@@H](O)I)ccc(C#N)c1Cl
InChIInChI=1S/C12H12ClIN2O3/c1-2-7-8(4-3-6(5-15)9(7)13)16-10(11(14)17)12(18)19/h3-4,10-11,16-17H,2H2,1H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyJIVOMANMMOFYON-GHMZBOCLSA-N
XLogP2.39
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide
CID 90153262
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
(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
CID 67531076
N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
CID 58433626
(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid
CID 66624928
2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
CID 161054076
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
2-(2,6-dichloro-3-cyanophenyl)acetic acid
CID 121278950
2-(6-amino-2-chloro-3-cyanophenyl)acetic acid
CID 171021725
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid?
The IUPAC name of (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid (CID 90153277) is (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid.
What is the SMILES notation for (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid?
The canonical SMILES for (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid is CCc1c(N[C@@H](C(=O)O)[C@@H](O)I)ccc(C#N)c1Cl.
What is the InChIKey of (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid?
The InChIKey is JIVOMANMMOFYON-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H12ClIN2O3/c1-2-7-8(4-3-6(5-15)9(7)13)16-10(11(14)17)12(18)19/h3-4,10-11,16-17H,2H2,1H3,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid?
(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid has a molecular weight of 394.60 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid is sourced from PubChem (CID 90153277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).