(E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid

C11H20N2O3 — CID 5364156

IUPAC(E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid
SMILESCC(C)CC(/C=C/C(=O)O)NC(=O)C(C)N
InChIInChI=1S/C11H20N2O3/c1-7(2)6-9(4-5-10(14)15)13-11(16)8(3)12/h4-5,7-9H,6,12H2,1-3H3,(H,13,16)(H,14,15)/b5-4+
InChIKeyIVJGTUNXJBIQRN-SNAWJCMRSA-N
MW228.29 g/mol
LogP0.51
Rot. Bonds6

About (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid

(E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid (PubChem CID 5364156) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid
PubChem CID5364156
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid
SMILESCC(C)CC(/C=C/C(=O)O)NC(=O)C(C)N
InChIInChI=1S/C11H20N2O3/c1-7(2)6-9(4-5-10(14)15)13-11(16)8(3)12/h4-5,7-9H,6,12H2,1-3H3,(H,13,16)(H,14,15)/b5-4+
InChIKeyIVJGTUNXJBIQRN-SNAWJCMRSA-N
XLogP0.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 22169553
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 154573898
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
(2S)-2-amino-N-[(2S)-1-oxobutan-2-yl]propanamide
CID 123756071
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61245278
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247041
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid?
The IUPAC name of (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid (CID 5364156) is (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid.
What is the SMILES notation for (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid?
The canonical SMILES for (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid is CC(C)CC(/C=C/C(=O)O)NC(=O)C(C)N.
What is the InChIKey of (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid?
The InChIKey is IVJGTUNXJBIQRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(2)6-9(4-5-10(14)15)13-11(16)8(3)12/h4-5,7-9H,6,12H2,1-3H3,(H,13,16)(H,14,15)/b5-4+.
What are the key properties of (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid?
(E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-aminopropanoylamino)-6-methylhept-2-enoic acid is sourced from PubChem (CID 5364156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).