(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid

C9H16N2O3 — CID 146349443

IUPAC(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid
SMILESCN(C)C(=O)/C=C/CC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-11(2)8(12)6-4-3-5-7(10)9(13)14/h4,6-7H,3,5,10H2,1-2H3,(H,13,14)/b6-4+/t7-/m0/s1
InChIKeyMNEALVCZGXLLJP-KNIZRNDPSA-N
MW200.24 g/mol
LogP-0.18
Rot. Bonds5

About (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid

(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid (PubChem CID 146349443) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid
PubChem CID146349443
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid
SMILESCN(C)C(=O)/C=C/CC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-11(2)8(12)6-4-3-5-7(10)9(13)14/h4,6-7H,3,5,10H2,1-2H3,(H,13,14)/b6-4+/t7-/m0/s1
InChIKeyMNEALVCZGXLLJP-KNIZRNDPSA-N
XLogP-0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
CID 146012830
2-aminohept-5-enoic acid
CID 54178727
(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid
CID 146363470
5-fluoro-N,N-dimethylpent-2-enamide
CID 141430531
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-aminoicosa-5,8,11,14-tetraenoic acid
CID 91406143
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
CID 137348989
(E)-N,N-dimethylpent-2-enamide;ethane
CID 162375612
(2S,5E)-2-amino-5-hydroxyiminopentanoic acid
CID 53245664
(2R)-2-aminohept-6-enoic acid
CID 71352792
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid?
The IUPAC name of (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid (CID 146349443) is (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid.
What is the SMILES notation for (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid?
The canonical SMILES for (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid is CN(C)C(=O)/C=C/CC[C@H](N)C(=O)O.
What is the InChIKey of (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid?
The InChIKey is MNEALVCZGXLLJP-KNIZRNDPSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-11(2)8(12)6-4-3-5-7(10)9(13)14/h4,6-7H,3,5,10H2,1-2H3,(H,13,14)/b6-4+/t7-/m0/s1.
What are the key properties of (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid?
(E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-amino-7-(dimethylamino)-7-oxohept-5-enoic acid is sourced from PubChem (CID 146349443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).