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

C14H17N3O4 — CID 7592436

IUPAC(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
SMILESC[C@H](O)C[NH2+][C@@H](CC(=O)Nc1ccccc1C#N)C(=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-9(18)8-16-12(14(20)21)6-13(19)17-11-5-3-2-4-10(11)7-15/h2-5,9,12,16,18H,6,8H2,1H3,(H,17,19)(H,20,21)/t9-,12-/m0/s1
InChIKeyIGSBBNGIZGHCPG-CABZTGNLSA-N
MW291.31 g/mol
LogP-2.05
Rot. Bonds7

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

(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate (PubChem CID 7592436) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
PubChem CID7592436
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
SMILESC[C@H](O)C[NH2+][C@@H](CC(=O)Nc1ccccc1C#N)C(=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-9(18)8-16-12(14(20)21)6-13(19)17-11-5-3-2-4-10(11)7-15/h2-5,9,12,16,18H,6,8H2,1H3,(H,17,19)(H,20,21)/t9-,12-/m0/s1
InChIKeyIGSBBNGIZGHCPG-CABZTGNLSA-N
XLogP-2.05
TPSA129.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7592446
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452
3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
CID 104502015
N-(2-cyanophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666891
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate (CID 7592436) is (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate is C[C@H](O)C[NH2+][C@@H](CC(=O)Nc1ccccc1C#N)C(=O)[O-].
What is the InChIKey of (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
The InChIKey is IGSBBNGIZGHCPG-CABZTGNLSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(18)8-16-12(14(20)21)6-13(19)17-11-5-3-2-4-10(11)7-15/h2-5,9,12,16,18H,6,8H2,1H3,(H,17,19)(H,20,21)/t9-,12-/m0/s1.
What are the key properties of (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate?
(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate has a molecular weight of 291.31 g/mol, XLogP of -2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7592436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).