(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate

C16H18N2O4 — CID 7460513

IUPAC(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
SMILESCN(C(=O)[C@H](CC(=O)[O-])[NH2+]Cc1ccco1)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-18(12-6-3-2-4-7-12)16(21)14(10-15(19)20)17-11-13-8-5-9-22-13/h2-9,14,17H,10-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyVDVCXXAPNWWKIR-AWEZNQCLSA-N
MW302.33 g/mol
LogP-0.49
Rot. Bonds7

About (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate

(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate (PubChem CID 7460513) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
PubChem CID7460513
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
SMILESCN(C(=O)[C@H](CC(=O)[O-])[NH2+]Cc1ccco1)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-18(12-6-3-2-4-7-12)16(21)14(10-15(19)20)17-11-13-8-5-9-22-13/h2-9,14,17H,10-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyVDVCXXAPNWWKIR-AWEZNQCLSA-N
XLogP-0.49
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7439560
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
(3R)-3-(furan-2-ylmethylazaniumyl)-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7439600
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885
(2R)-4-(4-tert-butylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6920657
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
2-(furan-2-ylmethylazaniumyl)acetate
CID 28743082
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 2140680
4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6914905
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 78797530

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate?
The IUPAC name of (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate (CID 7460513) is (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate?
The canonical SMILES for (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate is CN(C(=O)[C@H](CC(=O)[O-])[NH2+]Cc1ccco1)c1ccccc1.
What is the InChIKey of (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate?
The InChIKey is VDVCXXAPNWWKIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18(12-6-3-2-4-7-12)16(21)14(10-15(19)20)17-11-13-8-5-9-22-13/h2-9,14,17H,10-11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate?
(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate has a molecular weight of 302.33 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 7460513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).