(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide

C16H27N3O5 — CID 122512544

IUPAC(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide
SMILESCC(C)CC(CN)CC(=O)O.CCCC(=O)NN1C(=O)C=CC1=O
InChIInChI=1S/C8H10N2O3.C8H17NO2/c1-2-3-6(11)9-10-7(12)4-5-8(10)13;1-6(2)3-7(5-9)4-8(10)11/h4-5H,2-3H2,1H3,(H,9,11);6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyBDGKHROAJZIRRU-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.82
Rot. Bonds8

About (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide

(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide (PubChem CID 122512544) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide
PubChem CID122512544
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide
SMILESCC(C)CC(CN)CC(=O)O.CCCC(=O)NN1C(=O)C=CC1=O
InChIInChI=1S/C8H10N2O3.C8H17NO2/c1-2-3-6(11)9-10-7(12)4-5-8(10)13;1-6(2)3-7(5-9)4-8(10)11/h4-5H,2-3H2,1H3,(H,9,11);6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyBDGKHROAJZIRRU-UHFFFAOYSA-N
XLogP0.82
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-maleimido-6-aminocaproic acid
CID 19361018
3-[[Amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid
CID 122541548
3-[[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid
CID 122544064
5-[[(2,5-Dioxopyrrol-1-yl)amino]methyl]heptanoic acid
CID 174928602

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide?
The IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide (CID 122512544) is (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide is CC(C)CC(CN)CC(=O)O.CCCC(=O)NN1C(=O)C=CC1=O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide?
The InChIKey is BDGKHROAJZIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C8H17NO2/c1-2-3-6(11)9-10-7(12)4-5-8(10)13;1-6(2)3-7(5-9)4-8(10)11/h4-5H,2-3H2,1H3,(H,9,11);6-7H,3-5,9H2,1-2H3,(H,10,11).
What are the key properties of (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide?
(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide has a molecular weight of 341.41 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide is sourced from PubChem (CID 122512544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).