octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C28H46ClNO3 — CID 20837400

IUPACoctadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C28H46ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-28(32)24(2)30-27(31)25-21-18-19-22-26(25)29/h18-19,21-22,24H,3-17,20,23H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyGEXMJYGYKRVKTA-DEOSSOPVSA-N
MW480.13 g/mol
LogP8.26
Rot. Bonds20

About octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate

octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 20837400) has the molecular formula C28H46ClNO3 and a molecular weight of 480.13 g/mol. Its IUPAC name is octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID20837400
Molecular FormulaC28H46ClNO3
Molecular Weight480.13 g/mol
Exact Mass479.32
IUPAC Nameoctadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C28H46ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-28(32)24(2)30-27(31)25-21-18-19-22-26(25)29/h18-19,21-22,24H,3-17,20,23H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyGEXMJYGYKRVKTA-DEOSSOPVSA-N
XLogP8.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.13
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 91716474
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-(4-chlorophenoxy)ethyl (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575810
2-(4-chlorophenoxy)ethyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575812
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
octyl 2-(propan-2-ylcarbamoyl)benzoate
CID 6423557
pentyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716440
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 20837400) is octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is GEXMJYGYKRVKTA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H46ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-28(32)24(2)30-27(31)25-21-18-19-22-26(25)29/h18-19,21-22,24H,3-17,20,23H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 480.13 g/mol, XLogP of 8.26, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 20837400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).