3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid

C12H22N2O3 — CID 118686974

IUPAC3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC/C(C)=C/C(=O)N(N)C(CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-9(4)6-11(15)14(13)10(8(2)3)7-12(16)17/h6,8,10H,5,7,13H2,1-4H3,(H,16,17)/b9-6+
InChIKeyAOJVTUIMLVZHJM-RMKNXTFCSA-N
MW242.32 g/mol
LogP1.54
Rot. Bonds6

About 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid

3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 118686974) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID118686974
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC/C(C)=C/C(=O)N(N)C(CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-9(4)6-11(15)14(13)10(8(2)3)7-12(16)17/h6,8,10H,5,7,13H2,1-4H3,(H,16,17)/b9-6+
InChIKeyAOJVTUIMLVZHJM-RMKNXTFCSA-N
XLogP1.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-N-propan-2-ylhept-2-enehydrazide
CID 118687101
methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate
CID 118686898
2-methylpropyl 3-methylpent-2-enoate
CID 72951804
(E)-3-methylpent-2-enoic acid
CID 5473433
2-methylbutyl (E)-3-methylpent-2-enoate
CID 11321355
(Z)-4-methylhex-3-en-2-one
CID 12930146
(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide
CID 121464223
methyl (Z)-3-methylpent-2-enoate
CID 12524083
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate
CID 118687045
(E,3R)-3-ethyl-7-methylnon-6-enoic acid
CID 87408150
3-ethyl-7-methylnon-6-enoic acid
CID 118483978

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid (CID 118686974) is 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid is CC/C(C)=C/C(=O)N(N)C(CC(=O)O)C(C)C.
What is the InChIKey of 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is AOJVTUIMLVZHJM-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-9(4)6-11(15)14(13)10(8(2)3)7-12(16)17/h6,8,10H,5,7,13H2,1-4H3,(H,16,17)/b9-6+.
What are the key properties of 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid?
3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(E)-3-methylpent-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 118686974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).