(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid

C21H41NO2S — CID 54270433

IUPAC(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
SMILESCCCCCCCCC=CCCCCCCCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C21H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-25)21(23)24/h9-10,20,22,25H,2-8,11-19H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyRJSOBKZVONCIHO-FQEVSTJZSA-N
MW371.63 g/mol
LogP6.00
Rot. Bonds19

About (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid

(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid (PubChem CID 54270433) has the molecular formula C21H41NO2S and a molecular weight of 371.63 g/mol. Its IUPAC name is (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
PubChem CID54270433
Molecular FormulaC21H41NO2S
Molecular Weight371.63 g/mol
Exact Mass371.29
IUPAC Name(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
SMILESCCCCCCCCC=CCCCCCCCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C21H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-25)21(23)24/h9-10,20,22,25H,2-8,11-19H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyRJSOBKZVONCIHO-FQEVSTJZSA-N
XLogP6.00
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
(2S)-2-(octadec-9-enylamino)-3-phosphonooxypropanoic acid
CID 54126424
2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(icosa-5,8,11,14,17-pentaenylamino)butanoic acid
CID 123884869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid (CID 54270433) is (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid is CCCCCCCCC=CCCCCCCCCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid?
The InChIKey is RJSOBKZVONCIHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-25)21(23)24/h9-10,20,22,25H,2-8,11-19H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid?
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid has a molecular weight of 371.63 g/mol, XLogP of 6.00, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 54270433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).