(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid

C12H18N2O5 — CID 107839410

IUPAC(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCc1cc(C(C)NC(=O)NC[C@H](O)C(=O)O)c(C)o1
InChIInChI=1S/C12H18N2O5/c1-6-4-9(8(3)19-6)7(2)14-12(18)13-5-10(15)11(16)17/h4,7,10,15H,5H2,1-3H3,(H,16,17)(H2,13,14,18)/t7?,10-/m0/s1
InChIKeyJQNFSWVQJGIYKR-MHPPCMCBSA-N
MW270.28 g/mol
LogP0.70
Rot. Bonds5

About (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107839410) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID107839410
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCc1cc(C(C)NC(=O)NC[C@H](O)C(=O)O)c(C)o1
InChIInChI=1S/C12H18N2O5/c1-6-4-9(8(3)19-6)7(2)14-12(18)13-5-10(15)11(16)17/h4,7,10,15H,5H2,1-3H3,(H,16,17)(H2,13,14,18)/t7?,10-/m0/s1
InChIKeyJQNFSWVQJGIYKR-MHPPCMCBSA-N
XLogP0.70
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 81066841
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110908567
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111454908
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111505375
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[1-(2,5-dimethylfuran-3-yl)ethyl]urea
CID 111505380
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[1-(2,5-dimethylfuran-3-yl)ethyl]urea
CID 110911377
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111121109
(2R)-2-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566688
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]acetamide
CID 63680874
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 60597967
1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97067878

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid (CID 107839410) is (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid is Cc1cc(C(C)NC(=O)NC[C@H](O)C(=O)O)c(C)o1.
What is the InChIKey of (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is JQNFSWVQJGIYKR-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-6-4-9(8(3)19-6)7(2)14-12(18)13-5-10(15)11(16)17/h4,7,10,15H,5H2,1-3H3,(H,16,17)(H2,13,14,18)/t7?,10-/m0/s1.
What are the key properties of (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107839410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).