(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid

C10H12N2O6 — CID 18609755

IUPAC(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(CC(=O)O)c1ccco1
InChIInChI=1S/C10H12N2O6/c11-6(4-8(13)14)10(17)12(5-9(15)16)7-2-1-3-18-7/h1-3,6H,4-5,11H2,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyZYTWXHCDIIZNIK-LURJTMIESA-N
MW256.21 g/mol
LogP-0.50
Rot. Bonds6

About (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 18609755) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
PubChem CID18609755
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(CC(=O)O)c1ccco1
InChIInChI=1S/C10H12N2O6/c11-6(4-8(13)14)10(17)12(5-9(15)16)7-2-1-3-18-7/h1-3,6H,4-5,11H2,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyZYTWXHCDIIZNIK-LURJTMIESA-N
XLogP-0.50
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-furylamino)-3-hydroxy-propanoic acid
CID 504251
Phosphofurylalanine
CID 53818008
2-Furylglycine
CID 20498189
Furylalanin
CID 24820175
Furyl aspartic acid
CID 123533628
2-Furylglycine methyl ester
CID 129709804
gamma-Glutamyl-2-furyl-alanine
CID 91055712
Furyl-acryloyl-alanyl-lysine
CID 129670956
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid
CID 18609753
(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609756
(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609758
2-[Furan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 20186822

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid (CID 18609755) is (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N(CC(=O)O)c1ccco1.
What is the InChIKey of (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is ZYTWXHCDIIZNIK-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N2O6/c11-6(4-8(13)14)10(17)12(5-9(15)16)7-2-1-3-18-7/h1-3,6H,4-5,11H2,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 256.21 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18609755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).