(3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid

C13H22N2O5 — CID 88833206

IUPAC(3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](CC(=O)O)N(C=O)CCCN(C)C
InChIInChI=1S/C13H22N2O5/c1-4-8-20-13(19)11(9-12(17)18)15(10-16)7-5-6-14(2)3/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)/t11-/m0/s1
InChIKeyWBGOCFFNKMHRFY-NSHDSACASA-N
MW286.33 g/mol
LogP-0.03
Rot. Bonds11

About (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid

(3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 88833206) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid
PubChem CID88833206
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](CC(=O)O)N(C=O)CCCN(C)C
InChIInChI=1S/C13H22N2O5/c1-4-8-20-13(19)11(9-12(17)18)15(10-16)7-5-6-14(2)3/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)/t11-/m0/s1
InChIKeyWBGOCFFNKMHRFY-NSHDSACASA-N
XLogP-0.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[butyl(formyl)amino]pent-4-enoic acid
CID 143411974
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
3-[3-(dimethylamino)propyl-methylamino]butanoic acid
CID 63693695
3-amino-4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
CID 64896902
bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate
CID 91365803
prop-2-enyl 4-(dimethylamino)-2-methylidenebutanoate
CID 87182832
[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate
CID 88563900
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl 3-hydroxybutanoate
CID 14360290
N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide;hydrazine
CID 162091587
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid (CID 88833206) is (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(=O)[C@H](CC(=O)O)N(C=O)CCCN(C)C.
What is the InChIKey of (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is WBGOCFFNKMHRFY-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O5/c1-4-8-20-13(19)11(9-12(17)18)15(10-16)7-5-6-14(2)3/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
(3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(dimethylamino)propyl-formylamino]-4-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 88833206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).