(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid

C10H14N2O4 — CID 166830019

IUPAC(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4/c1-6(2)9(10(15)16)11(3)12-7(13)4-5-8(12)14/h4-6,9H,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyQPHJFPWTOBHIMK-VIFPVBQESA-N
MW226.23 g/mol
LogP-0.13
Rot. Bonds4

About (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid

(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid (PubChem CID 166830019) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid
PubChem CID166830019
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)N1C(=O)C=CC1=O
InChIInChI=1S/C10H14N2O4/c1-6(2)9(10(15)16)11(3)12-7(13)4-5-8(12)14/h4-6,9H,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyQPHJFPWTOBHIMK-VIFPVBQESA-N
XLogP-0.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid (CID 166830019) is (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)N1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid?
The InChIKey is QPHJFPWTOBHIMK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(2)9(10(15)16)11(3)12-7(13)4-5-8(12)14/h4-6,9H,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid?
(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 166830019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).