(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid

C12H18N2O5 — CID 107826832

IUPAC(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)N[C@@H](CCO)C(=O)O)o1
InChIInChI=1S/C12H18N2O5/c1-7-3-4-10(19-7)8(2)13-12(18)14-9(5-6-15)11(16)17/h3-4,8-9,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1
InChIKeyVTSPWDULEHEYED-GKAPJAKFSA-N
MW270.28 g/mol
LogP0.78
Rot. Bonds6

About (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 107826832) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID107826832
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)N[C@@H](CCO)C(=O)O)o1
InChIInChI=1S/C12H18N2O5/c1-7-3-4-10(19-7)8(2)13-12(18)14-9(5-6-15)11(16)17/h3-4,8-9,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1
InChIKeyVTSPWDULEHEYED-GKAPJAKFSA-N
XLogP0.78
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]hexanoic acid
CID 61478894
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478645
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propanoic acid
CID 54958457
(2S)-4-hydroxy-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 114182493
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
2-methyl-5-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]pentanoic acid
CID 104686399
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]acetic acid
CID 61479193
2-ethyl-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
CID 79803748
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107826865
(2R)-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828295
(3R)-3-[1-(5-methylfuran-2-yl)ethylamino]butan-1-ol
CID 103871755
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid (CID 107826832) is (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid is Cc1ccc(C(C)NC(=O)N[C@@H](CCO)C(=O)O)o1.
What is the InChIKey of (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is VTSPWDULEHEYED-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-7-3-4-10(19-7)8(2)13-12(18)14-9(5-6-15)11(16)17/h3-4,8-9,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107826832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).