(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide

C27H46N2O2 — CID 101010140

IUPAC(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-27(31)26(29-24(2)30)23-25-20-17-16-18-21-25/h16-18,20-21,26H,3-15,19,22-23H2,1-2H3,(H,28,31)(H,29,30)/t26-/m0/s1
InChIKeyCAUFRLXRNCOYTR-SANMLTNESA-N
MW430.68 g/mol
LogP6.33
Rot. Bonds19

About (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide

(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide (PubChem CID 101010140) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
PubChem CID101010140
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-27(31)26(29-24(2)30)23-25-20-17-16-18-21-25/h16-18,20-21,26H,3-15,19,22-23H2,1-2H3,(H,28,31)(H,29,30)/t26-/m0/s1
InChIKeyCAUFRLXRNCOYTR-SANMLTNESA-N
XLogP6.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
CID 10938684
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide (CID 101010140) is (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide is CCCCCCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide?
The InChIKey is CAUFRLXRNCOYTR-SANMLTNESA-N. The full InChI is InChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-27(31)26(29-24(2)30)23-25-20-17-16-18-21-25/h16-18,20-21,26H,3-15,19,22-23H2,1-2H3,(H,28,31)(H,29,30)/t26-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide?
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide has a molecular weight of 430.68 g/mol, XLogP of 6.33, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide is sourced from PubChem (CID 101010140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).