(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate

C14H20N2O4 — CID 7590886

IUPAC(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-5-3-4-6-11(9)16-13(18)7-12(14(19)20)15-8-10(2)17/h3-6,10,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1
InChIKeyWOOUJKJZGWZXJB-JQWIXIFHSA-N
MW280.32 g/mol
LogP-1.61
Rot. Bonds7

About (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate

(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate (PubChem CID 7590886) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
PubChem CID7590886
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-5-3-4-6-11(9)16-13(18)7-12(14(19)20)15-8-10(2)17/h3-6,10,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1
InChIKeyWOOUJKJZGWZXJB-JQWIXIFHSA-N
XLogP-1.61
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7592436
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
(2R)-4-(2,6-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 6936481
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate (CID 7590886) is (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate is Cc1ccccc1NC(=O)C[C@H]([NH2+]C[C@H](C)O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate?
The InChIKey is WOOUJKJZGWZXJB-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-5-3-4-6-11(9)16-13(18)7-12(14(19)20)15-8-10(2)17/h3-6,10,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate?
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate has a molecular weight of 280.32 g/mol, XLogP of -1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 7590886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).