(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid

C26H51NO3S — CID 171116750

IUPAC(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C26H51NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27-24(23-31)26(29)30/h24,31H,2-23H2,1H3,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKeyCRDVUVVHJWPTMS-DEOSSOPVSA-N
MW457.77 g/mol
LogP7.70
Rot. Bonds24

About (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid

(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid (PubChem CID 171116750) has the molecular formula C26H51NO3S and a molecular weight of 457.77 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
PubChem CID171116750
Molecular FormulaC26H51NO3S
Molecular Weight457.77 g/mol
Exact Mass457.36
IUPAC Name(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C26H51NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27-24(23-31)26(29)30/h24,31H,2-23H2,1H3,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKeyCRDVUVVHJWPTMS-DEOSSOPVSA-N
XLogP7.70
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865

Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid (CID 171116750) is (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid?
The InChIKey is CRDVUVVHJWPTMS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H51NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)27-24(23-31)26(29)30/h24,31H,2-23H2,1H3,(H,27,28)(H,29,30)/t24-/m0/s1.
What are the key properties of (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid?
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid has a molecular weight of 457.77 g/mol, XLogP of 7.70, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid is sourced from PubChem (CID 171116750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).