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

C11H14N2O5 — CID 175962691

IUPAC(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-6(2)10(11(17)18)12-7(14)5-13-8(15)3-4-9(13)16/h3-4,6,10H,5H2,1-2H3,(H,12,14)(H,17,18)/t10-/m0/s1
InChIKeyLZMLNFHTJOCNPW-JTQLQIEISA-N
MW254.24 g/mol
LogP-0.86
Rot. Bonds5

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

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 175962691) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID175962691
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-6(2)10(11(17)18)12-7(14)5-13-8(15)3-4-9(13)16/h3-4,6,10H,5H2,1-2H3,(H,12,14)(H,17,18)/t10-/m0/s1
InChIKeyLZMLNFHTJOCNPW-JTQLQIEISA-N
XLogP-0.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylbutanoate
CID 86583459
dapdiamide A
CID 45380223
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid
CID 16782869
Dapdiamide D
CID 45379390
CID 91820452
CID 91820452
N-maleoyl-l-valine
CID 11651318
N-Acryloyl-L-valine
CID 36690100
Maleimidocaproyl valine
CID 66850554
2-[6-(2,5-Dioxopyrrol-1-yl)hexylamino]-4,4,4-trifluoro-3-methylbutanoic acid
CID 156093491
3-methyl-2-(prop-2-enoylamino)butanoic Acid
CID 3320462
(2R)-2-[[(2R)-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 91053745
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid
CID 11593729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 175962691) is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LZMLNFHTJOCNPW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6(2)10(11(17)18)12-7(14)5-13-8(15)3-4-9(13)16/h3-4,6,10H,5H2,1-2H3,(H,12,14)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 254.24 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175962691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).