(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate

C10H12NO5- — CID 7018217

IUPAC(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
SMILESO=C([O-])CC[C@H]([NH2+]Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)/p-1/t8-/m0/s1
InChIKeyMHDOZIRRVSFXSE-QMMMGPOBSA-M
MW226.21 g/mol
LogP-3.01
Rot. Bonds7

About (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate

(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate (PubChem CID 7018217) has the molecular formula C10H12NO5- and a molecular weight of 226.21 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
PubChem CID7018217
Molecular FormulaC10H12NO5-
Molecular Weight226.21 g/mol
Exact Mass226.07
IUPAC Name(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
SMILESO=C([O-])CC[C@H]([NH2+]Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)/p-1/t8-/m0/s1
InChIKeyMHDOZIRRVSFXSE-QMMMGPOBSA-M
XLogP-3.01
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
CID 7460513
(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7439560
(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
(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
(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
CID 42329415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate?
The IUPAC name of (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate (CID 7018217) is (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate.
What is the SMILES notation for (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate?
The canonical SMILES for (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate is O=C([O-])CC[C@H]([NH2+]Cc1ccco1)C(=O)[O-].
What is the InChIKey of (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate?
The InChIKey is MHDOZIRRVSFXSE-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate?
(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate has a molecular weight of 226.21 g/mol, XLogP of -3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate is sourced from PubChem (CID 7018217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).