2-(4-methylhex-4-enylamino)propanedioic acid

C10H17NO4 — CID 141143540

IUPAC2-(4-methylhex-4-enylamino)propanedioic acid
SMILESCC=C(C)CCCNC(C(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-7(2)5-4-6-11-8(9(12)13)10(14)15/h3,8,11H,4-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyAVFKJBUKXKVSRZ-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.86
Rot. Bonds7

About 2-(4-methylhex-4-enylamino)propanedioic acid

2-(4-methylhex-4-enylamino)propanedioic acid (PubChem CID 141143540) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(4-methylhex-4-enylamino)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylhex-4-enylamino)propanedioic acid
PubChem CID141143540
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-(4-methylhex-4-enylamino)propanedioic acid
SMILESCC=C(C)CCCNC(C(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-7(2)5-4-6-11-8(9(12)13)10(14)15/h3,8,11H,4-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyAVFKJBUKXKVSRZ-UHFFFAOYSA-N
XLogP0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid
CID 87206701
(Z)-N-ethenyl-4-methylhex-4-en-1-amine
CID 170086323
3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid
CID 174940544
3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate
CID 174940543
(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid
CID 87527304
2-[2-[2-[2-(dicarboxymethylamino)ethoxy]ethoxy]ethylamino]propanedioic acid
CID 19853498
2-methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170
2-[2-(diformyloxymethylamino)ethylamino]propanedioic acid
CID 89457539
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
4-(1-hydroxypropan-2-ylamino)butanoic acid
CID 43499958

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylhex-4-enylamino)propanedioic acid?
The IUPAC name of 2-(4-methylhex-4-enylamino)propanedioic acid (CID 141143540) is 2-(4-methylhex-4-enylamino)propanedioic acid.
What is the SMILES notation for 2-(4-methylhex-4-enylamino)propanedioic acid?
The canonical SMILES for 2-(4-methylhex-4-enylamino)propanedioic acid is CC=C(C)CCCNC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methylhex-4-enylamino)propanedioic acid?
The InChIKey is AVFKJBUKXKVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-7(2)5-4-6-11-8(9(12)13)10(14)15/h3,8,11H,4-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-methylhex-4-enylamino)propanedioic acid?
2-(4-methylhex-4-enylamino)propanedioic acid has a molecular weight of 215.25 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylhex-4-enylamino)propanedioic acid is sourced from PubChem (CID 141143540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).