(2S)-2-(cyanoamino)hept-4-enoic acid

C8H12N2O2 — CID 158416031

IUPAC(2S)-2-(cyanoamino)hept-4-enoic acid
SMILESCCC=CC[C@H](NC#N)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-3-4-5-7(8(11)12)10-6-9/h3-4,7,10H,2,5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyGZXDTYSXLVMCID-ZETCQYMHSA-N
MW168.20 g/mol
LogP0.87
Rot. Bonds5

About (2S)-2-(cyanoamino)hept-4-enoic acid

(2S)-2-(cyanoamino)hept-4-enoic acid (PubChem CID 158416031) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (2S)-2-(cyanoamino)hept-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-(cyanoamino)hept-4-enoic acid
PubChem CID158416031
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(2S)-2-(cyanoamino)hept-4-enoic acid
SMILESCCC=CC[C@H](NC#N)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-3-4-5-7(8(11)12)10-6-9/h3-4,7,10H,2,5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyGZXDTYSXLVMCID-ZETCQYMHSA-N
XLogP0.87
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid
CID 158960658
2-[[(E)-pent-2-enyl]amino]butanoic acid
CID 175267894
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
acetic acid;(Z)-hex-3-ene
CID 87142970
(E)-2-butylhept-4-enoic acid
CID 166071472
carbamic acid;(Z)-hex-3-ene
CID 158256779
carbamic acid;hex-3-ene
CID 175321124
(Z)-hex-3-ene;propanoic acid
CID 174827236
2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
CID 87581725
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
carbon dioxide;hex-3-ene;hydrate
CID 175552917
(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
CID 87379609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanoamino)hept-4-enoic acid?
The IUPAC name of (2S)-2-(cyanoamino)hept-4-enoic acid (CID 158416031) is (2S)-2-(cyanoamino)hept-4-enoic acid.
What is the SMILES notation for (2S)-2-(cyanoamino)hept-4-enoic acid?
The canonical SMILES for (2S)-2-(cyanoamino)hept-4-enoic acid is CCC=CC[C@H](NC#N)C(=O)O.
What is the InChIKey of (2S)-2-(cyanoamino)hept-4-enoic acid?
The InChIKey is GZXDTYSXLVMCID-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-4-5-7(8(11)12)10-6-9/h3-4,7,10H,2,5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(cyanoamino)hept-4-enoic acid?
(2S)-2-(cyanoamino)hept-4-enoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanoamino)hept-4-enoic acid is sourced from PubChem (CID 158416031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).