(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid

C12H18N2O4 — CID 663639

IUPAC(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1
InChIKeyLUQDQFMVTUQBBV-HTLJXXAVSA-N
MW254.29 g/mol
LogP1.58
Rot. Bonds6

About (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 663639) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid
PubChem CID663639
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1
InChIKeyLUQDQFMVTUQBBV-HTLJXXAVSA-N
XLogP1.58
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid (CID 663639) is (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is LUQDQFMVTUQBBV-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 663639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).