(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C20H33NO6S2 — CID 46207834

IUPAC(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C20H33NO6S2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-28-13-18(20(24)25)21-29(26,27)14-19(22)23/h7,9,11,18,21H,5-6,8,10,12-14H2,1-4H3,(H,22,23)(H,24,25)/b16-9+,17-11+/t18-/m0/s1
InChIKeyAVNZNERTDGKZAP-RNKQFFRGSA-N
MW447.62 g/mol
LogP3.60
Rot. Bonds15

About (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 46207834) has the molecular formula C20H33NO6S2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID46207834
Molecular FormulaC20H33NO6S2
Molecular Weight447.62 g/mol
Exact Mass447.17
IUPAC Name(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C20H33NO6S2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-28-13-18(20(24)25)21-29(26,27)14-19(22)23/h7,9,11,18,21H,5-6,8,10,12-14H2,1-4H3,(H,22,23)(H,24,25)/b16-9+,17-11+/t18-/m0/s1
InChIKeyAVNZNERTDGKZAP-RNKQFFRGSA-N
XLogP3.60
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-(octylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54582549
(2R)-2-(cyclopropylsulfonylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 68636770
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54580569
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
2-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 153323969
2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996632
(2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54582548
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
CID 87295539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 46207834) is (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is AVNZNERTDGKZAP-RNKQFFRGSA-N. The full InChI is InChI=1S/C20H33NO6S2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-28-13-18(20(24)25)21-29(26,27)14-19(22)23/h7,9,11,18,21H,5-6,8,10,12-14H2,1-4H3,(H,22,23)(H,24,25)/b16-9+,17-11+/t18-/m0/s1.
What are the key properties of (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 447.62 g/mol, XLogP of 3.60, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 46207834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).