(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid

C11H16N2O4 — CID 78967844

IUPAC(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C)C(=O)N[C@@H](C)C(=O)O)o1
InChIInChI=1S/C11H16N2O4/c1-7-4-5-9(17-7)6-13(3)11(16)12-8(2)10(14)15/h4-5,8H,6H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyNMONTNFNJQCUFJ-QMMMGPOBSA-N
MW240.26 g/mol
LogP1.20
Rot. Bonds4

About (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid

(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 78967844) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID78967844
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C)C(=O)N[C@@H](C)C(=O)O)o1
InChIInChI=1S/C11H16N2O4/c1-7-4-5-9(17-7)6-13(3)11(16)12-8(2)10(14)15/h4-5,8H,6H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyNMONTNFNJQCUFJ-QMMMGPOBSA-N
XLogP1.20
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 83195169
(2S)-5-amino-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 61197904
3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[1-(5-methyl-1H-imidazol-2-yl)ethyl]urea
CID 122558868
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid
CID 61198276
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115605710
3-amino-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]butanamide;hydrochloride
CID 120504472
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852335
3-[ethyl-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852289
3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid (CID 78967844) is (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid is Cc1ccc(CN(C)C(=O)N[C@@H](C)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is NMONTNFNJQCUFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-4-5-9(17-7)6-13(3)11(16)12-8(2)10(14)15/h4-5,8H,6H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid?
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 78967844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).