(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid

C26H43FN2O3 — CID 54375610

IUPAC(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C26H43FN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24-18-17-22(20-23(24)27)25(30)29-21(2)26(31)32/h17-18,20-21,28H,3-16,19H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyUWGXXLCCJCWLBO-NRFANRHFSA-N
MW450.64 g/mol
LogP6.92
Rot. Bonds19

About (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid

(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid (PubChem CID 54375610) has the molecular formula C26H43FN2O3 and a molecular weight of 450.64 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid
PubChem CID54375610
Molecular FormulaC26H43FN2O3
Molecular Weight450.64 g/mol
Exact Mass450.33
IUPAC Name(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C26H43FN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24-18-17-22(20-23(24)27)25(30)29-21(2)26(31)32/h17-18,20-21,28H,3-16,19H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyUWGXXLCCJCWLBO-NRFANRHFSA-N
XLogP6.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
2,4-difluoro-N-nonylaniline
CID 43129325
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-chloro-2-fluoro-N-heptylaniline
CID 43716552
3,4-difluoro-N-heptylbenzamide
CID 91717416
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid (CID 54375610) is (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid?
The InChIKey is UWGXXLCCJCWLBO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H43FN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24-18-17-22(20-23(24)27)25(30)29-21(2)26(31)32/h17-18,20-21,28H,3-16,19H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid?
(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid has a molecular weight of 450.64 g/mol, XLogP of 6.92, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 54375610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).