1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione

C12H18N2O3 — CID 130376840

IUPAC1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione
SMILESCC(C)(C)CC(=O)[C@H](CN)N1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O3/c1-12(2,3)6-9(15)8(7-13)14-10(16)4-5-11(14)17/h4-5,8H,6-7,13H2,1-3H3/t8-/m0/s1
InChIKeyKIVTZGHFEUGOGU-QMMMGPOBSA-N
MW238.29 g/mol
LogP0.24
Rot. Bonds4

About 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione

1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione (PubChem CID 130376840) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione
PubChem CID130376840
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione
SMILESCC(C)(C)CC(=O)[C@H](CN)N1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O3/c1-12(2,3)6-9(15)8(7-13)14-10(16)4-5-11(14)17/h4-5,8H,6-7,13H2,1-3H3/t8-/m0/s1
InChIKeyKIVTZGHFEUGOGU-QMMMGPOBSA-N
XLogP0.24
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2,5-dioxopyrrol-1-yl)propanamide
CID 129198560
1-[(3S)-1-amino-5,5-dimethyl-4-oxohexan-3-yl]pyrrole-2,5-dione
CID 146251498
3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide
CID 146319849
1-(1-amino-4-methyl-3-oxopentan-2-yl)-5-methylidenepyrrol-2-one
CID 177144734
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
CID 101212710
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
CID 11687355
2-(2,5-dioxopyrrol-1-yl)pentanehydrazide
CID 175837532
(4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166736977
1-[1-(1-aminopropan-2-yloxy)propan-2-yl]pyrrole-2,5-dione
CID 123874538
1-(2,5-dioxopyrrol-1-yl)-6,6-dimethyl-4-oxoheptane-2-sulfinic acid
CID 159780277
3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
CID 130388683
3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 177180351

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione (CID 130376840) is 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione is CC(C)(C)CC(=O)[C@H](CN)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione?
The InChIKey is KIVTZGHFEUGOGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)6-9(15)8(7-13)14-10(16)4-5-11(14)17/h4-5,8H,6-7,13H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione?
1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione has a molecular weight of 238.29 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 130376840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).