(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid

C12H20N2O4 — CID 22844372

IUPAC(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)CCCC(N)C1=O
InChIInChI=1S/C12H20N2O4/c1-7(2)6-9(12(17)18)14-10(15)5-3-4-8(13)11(14)16/h7-9H,3-6,13H2,1-2H3,(H,17,18)
InChIKeyTVHUWGZUAYCJHS-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.35
Rot. Bonds4

About (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid

(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid (PubChem CID 22844372) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
PubChem CID22844372
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)CCCC(N)C1=O
InChIInChI=1S/C12H20N2O4/c1-7(2)6-9(12(17)18)14-10(15)5-3-4-8(13)11(14)16/h7-9H,3-6,13H2,1-2H3,(H,17,18)
InChIKeyTVHUWGZUAYCJHS-UHFFFAOYSA-N
XLogP0.35
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.35
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-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 69153165
2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
CID 118551219
(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid
CID 177486251
(2S)-2-(2,5-dioxoimidazolidin-1-yl)-4-methylpentanoic acid
CID 69108752
2-(2,5-dioxoimidazolidin-1-yl)-4-methylpentanoic acid
CID 22390018
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
CID 3297141
(2R)-2-[(3R,7S)-3,7-diamino-2,8-dioxoazocan-1-yl]propanal
CID 173024701
(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179770
4-methyl-2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pentanoic acid
CID 43437413
2-(2,7-dioxoazepan-1-yl)propanoic acid
CID 43446708
(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
CID 11877324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid (CID 22844372) is (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)CCCC(N)C1=O.
What is the InChIKey of (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
The InChIKey is TVHUWGZUAYCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(2)6-9(12(17)18)14-10(15)5-3-4-8(13)11(14)16/h7-9H,3-6,13H2,1-2H3,(H,17,18).
What are the key properties of (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid?
(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 22844372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).