(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid

C10H16N2O5 — CID 14407418

IUPAC(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid
SMILESCC(N)C(=O)NC(C/C=C/CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(11)9(15)12-7(10(16)17)4-2-3-5-8(13)14/h2-3,6-7H,4-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/b3-2+
InChIKeyITWPXILLCCAJBT-NSCUHMNNSA-N
MW244.25 g/mol
LogP-0.68
Rot. Bonds7

About (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid

(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid (PubChem CID 14407418) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid.

Molecular Properties

Compound Name(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid
PubChem CID14407418
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid
SMILESCC(N)C(=O)NC(C/C=C/CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(11)9(15)12-7(10(16)17)4-2-3-5-8(13)14/h2-3,6-7H,4-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/b3-2+
InChIKeyITWPXILLCCAJBT-NSCUHMNNSA-N
XLogP-0.68
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamidopent-4-enoic acid
CID 321142
2-((4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenamido)propanoic acid
CID 16759339
2-Acetamidohex-4-enoic acid
CID 19364695
2-(Docosa-4,7,10,13,16,19-hexaenoylamino)propanoic acid
CID 73324766
(Z)-2-acetamidohex-4-enoic acid
CID 88140575
(Z,2R)-2-acetamidohex-4-enoic acid
CID 88873803
1H-Pyrrole-2-carboxylic acid, 1-[[1-[(2,5-dihydro-1H-pyrrol-2-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl]carbonyl]-2,5-dihydro-
CID 381711
(Z)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoic acid
CID 175104262
(Z)-2-[(2-fluoroacetyl)amino]hex-4-enoic acid
CID 175109757
(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid
CID 175110446
2-(Propanoylamino)pent-4-enoic acid
CID 321156
(E)-2-acetamido-5-aminopent-3-enoic acid
CID 14163133

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid?
The IUPAC name of (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid (CID 14407418) is (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid.
What is the SMILES notation for (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid?
The canonical SMILES for (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid is CC(N)C(=O)NC(C/C=C/CC(=O)O)C(=O)O.
What is the InChIKey of (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid?
The InChIKey is ITWPXILLCCAJBT-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-6(11)9(15)12-7(10(16)17)4-2-3-5-8(13)14/h2-3,6-7H,4-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/b3-2+.
What are the key properties of (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid?
(E)-6-(2-aminopropanoylamino)hept-3-enedioic acid has a molecular weight of 244.25 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-aminopropanoylamino)hept-3-enedioic acid is sourced from PubChem (CID 14407418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).