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

C12H21N3O4 — CID 146363470

IUPAC(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)N(C)C)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-14(2)10(16)8-6-5-7-9(11(17)18)13-12(19)15(3)4/h6,8-9H,5,7H2,1-4H3,(H,13,19)(H,17,18)/b8-6+/t9-/m0/s1
InChIKeyMHJQYUDXRQSMKZ-ORZBULNSSA-N
MW271.32 g/mol
LogP0.14
Rot. Bonds6

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

(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid (PubChem CID 146363470) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid
PubChem CID146363470
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)N(C)C)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-14(2)10(16)8-6-5-7-9(11(17)18)13-12(19)15(3)4/h6,8-9H,5,7H2,1-4H3,(H,13,19)(H,17,18)/b8-6+/t9-/m0/s1
InChIKeyMHJQYUDXRQSMKZ-ORZBULNSSA-N
XLogP0.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.14
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

2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
5-fluoro-N,N-dimethylpent-2-enamide
CID 141430531
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid
CID 146363659
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(E)-N,N-dimethylpent-2-enamide;ethane
CID 162375612
(E)-N,N-dimethyl-4-(propylamino)but-2-enamide
CID 156709508
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623

Frequently Asked Questions

What is the IUPAC name of (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid?
The IUPAC name of (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid (CID 146363470) is (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid.
What is the SMILES notation for (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid?
The canonical SMILES for (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid is CN(C)C(=O)/C=C/CC[C@H](NC(=O)N(C)C)C(=O)O.
What is the InChIKey of (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid?
The InChIKey is MHJQYUDXRQSMKZ-ORZBULNSSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-14(2)10(16)8-6-5-7-9(11(17)18)13-12(19)15(3)4/h6,8-9H,5,7H2,1-4H3,(H,13,19)(H,17,18)/b8-6+/t9-/m0/s1.
What are the key properties of (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid?
(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-7-(dimethylamino)-2-(dimethylcarbamoylamino)-7-oxohept-5-enoic acid is sourced from PubChem (CID 146363470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).