N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

C24H41N3O3 — CID 10047720

IUPACN-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCN
InChIInChI=1S/C24H41N3O3/c1-2-12-23(29)27-22(19-20-13-15-21(28)16-14-20)24(30)26-18-11-9-7-5-3-4-6-8-10-17-25/h13-16,22,28H,2-12,17-19,25H2,1H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyOZVULFLAPUPPFK-QFIPXVFZSA-N
MW419.61 g/mol
LogP3.81
Rot. Bonds17

About N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide

N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide (PubChem CID 10047720) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
PubChem CID10047720
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC NameN-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCN
InChIInChI=1S/C24H41N3O3/c1-2-12-23(29)27-22(19-20-13-15-21(28)16-14-20)24(30)26-18-11-9-7-5-3-4-6-8-10-17-25/h13-16,22,28H,2-12,17-19,25H2,1H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyOZVULFLAPUPPFK-QFIPXVFZSA-N
XLogP3.81
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide (CID 10047720) is N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCN.
What is the InChIKey of N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
The InChIKey is OZVULFLAPUPPFK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-2-12-23(29)27-22(19-20-13-15-21(28)16-14-20)24(30)26-18-11-9-7-5-3-4-6-8-10-17-25/h13-16,22,28H,2-12,17-19,25H2,1H3,(H,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide?
N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide has a molecular weight of 419.61 g/mol, XLogP of 3.81, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(11-aminoundecylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 10047720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).