dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid

C27H53NO5S — CID 157493011

IUPACdodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H29NO3S.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13(12-20)15(18)19;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h13,20H,2-12H2,1H3,(H,16,17)(H,18,19);2-11H2,1H3,(H,13,14)/t13-;/m0./s1
InChIKeyBXMRRCADSPQRSH-ZOWNYOTGSA-N
MW503.79 g/mol
LogP7.40
Rot. Bonds23

About dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid

dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid (PubChem CID 157493011) has the molecular formula C27H53NO5S and a molecular weight of 503.79 g/mol. Its IUPAC name is dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Namedodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
PubChem CID157493011
Molecular FormulaC27H53NO5S
Molecular Weight503.79 g/mol
Exact Mass503.36
IUPAC Namedodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H29NO3S.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13(12-20)15(18)19;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h13,20H,2-12H2,1H3,(H,16,17)(H,18,19);2-11H2,1H3,(H,13,14)/t13-;/m0./s1
InChIKeyBXMRRCADSPQRSH-ZOWNYOTGSA-N
XLogP7.40
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid?
The IUPAC name of dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid (CID 157493011) is dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid?
The InChIKey is BXMRRCADSPQRSH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H29NO3S.C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13(12-20)15(18)19;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h13,20H,2-12H2,1H3,(H,16,17)(H,18,19);2-11H2,1H3,(H,13,14)/t13-;/m0./s1.
What are the key properties of dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid?
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid has a molecular weight of 503.79 g/mol, XLogP of 7.40, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 157493011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).