(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid

C12H18N2O4 — CID 83195169

IUPAC(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(CN(C)C(=O)CN[C@H](C)C(=O)O)o1
InChIInChI=1S/C12H18N2O4/c1-8-4-5-10(18-8)7-14(3)11(15)6-13-9(2)12(16)17/h4-5,9,13H,6-7H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyZJABUAGHZQWFRD-SECBINFHSA-N
MW254.29 g/mol
LogP0.61
Rot. Bonds6

About (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid

(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 83195169) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
PubChem CID83195169
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(CN(C)C(=O)CN[C@H](C)C(=O)O)o1
InChIInChI=1S/C12H18N2O4/c1-8-4-5-10(18-8)7-14(3)11(15)6-13-9(2)12(16)17/h4-5,9,13H,6-7H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyZJABUAGHZQWFRD-SECBINFHSA-N
XLogP0.61
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852335
2-methyl-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 65263837
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
CID 95354727
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 78915164
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
2-methyl-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43526164
(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031307
3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137138
2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466825
2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]propanoic acid
CID 43466993
(2R)-N,N-dimethyl-2-[(5-methylfuran-2-yl)methylamino]propanamide
CID 93249413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid (CID 83195169) is (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid is Cc1ccc(CN(C)C(=O)CN[C@H](C)C(=O)O)o1.
What is the InChIKey of (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is ZJABUAGHZQWFRD-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-4-5-10(18-8)7-14(3)11(15)6-13-9(2)12(16)17/h4-5,9,13H,6-7H2,1-3H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid?
(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83195169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).