(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C19H32N2O2 — CID 162836539

IUPAC(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCCCC[C@H](/C=C/C(=O)O)Nc1ccc[nH]1
InChIInChI=1S/C19H32N2O2/c1-2-3-4-5-6-7-8-9-10-12-17(14-15-19(22)23)21-18-13-11-16-20-18/h11,13-17,20-21H,2-10,12H2,1H3,(H,22,23)/b15-14+/t17-/m1/s1
InChIKeySWUMYXVYXYVMMU-IAOULYHDSA-N
MW320.48 g/mol
LogP5.36
Rot. Bonds14

About (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162836539) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
PubChem CID162836539
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCCCCC[C@H](/C=C/C(=O)O)Nc1ccc[nH]1
InChIInChI=1S/C19H32N2O2/c1-2-3-4-5-6-7-8-9-10-12-17(14-15-19(22)23)21-18-13-11-16-20-18/h11,13-17,20-21H,2-10,12H2,1H3,(H,22,23)/b15-14+/t17-/m1/s1
InChIKeySWUMYXVYXYVMMU-IAOULYHDSA-N
XLogP5.36
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162791624
(E,4S)-4-(2-hydroxydodecanoylamino)oct-2-enoic acid
CID 87433254
(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid
CID 11546067
4-hydroxyheptacos-2-enoic acid
CID 88698148
(Z,4R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794363
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794508
1-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
(E)-4-methyltetradec-2-enoic acid
CID 173352049
(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162795570
(E,4R,7S)-3-[(diaminomethylideneamino)methyl]-7-[(E)-2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162875735
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
but-2-enedioic acid;undecane
CID 157202832

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The IUPAC name of (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162836539) is (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.
What is the SMILES notation for (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The canonical SMILES for (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCCCCC[C@H](/C=C/C(=O)O)Nc1ccc[nH]1.
What is the InChIKey of (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The InChIKey is SWUMYXVYXYVMMU-IAOULYHDSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-2-3-4-5-6-7-8-9-10-12-17(14-15-19(22)23)21-18-13-11-16-20-18/h11,13-17,20-21H,2-10,12H2,1H3,(H,22,23)/b15-14+/t17-/m1/s1.
What are the key properties of (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 320.48 g/mol, XLogP of 5.36, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162836539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).