(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid

C14H25NO5S — CID 101386770

IUPAC(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid
SMILESCCCCCC(O)/C=C/C(O)C(S)[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-3-4-5-6-10(17)7-8-11(18)13(21)12(14(19)20)15-9(2)16/h7-8,10-13,17-18,21H,3-6H2,1-2H3,(H,15,16)(H,19,20)/b8-7+/t10?,11?,12-,13?/m0/s1
InChIKeyFEJLZCNIUPNJRR-MYRMRXBMSA-N
MW319.42 g/mol
LogP0.73
Rot. Bonds10

About (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid

(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid (PubChem CID 101386770) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid
PubChem CID101386770
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid
SMILESCCCCCC(O)/C=C/C(O)C(S)[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-3-4-5-6-10(17)7-8-11(18)13(21)12(14(19)20)15-9(2)16/h7-8,10-13,17-18,21H,3-6H2,1-2H3,(H,15,16)(H,19,20)/b8-7+/t10?,11?,12-,13?/m0/s1
InChIKeyFEJLZCNIUPNJRR-MYRMRXBMSA-N
XLogP0.73
TPSA106.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

methyl (E)-2-acetamido-5-hydroxydodec-3-enoate
CID 58572061
(E)-2-acetamido-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6439079
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
2-acetamidotetracosanoic acid
CID 13224380
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
CID 171119575
4-hydroxyheptacos-2-enoic acid
CID 88698148
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid?
The IUPAC name of (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid (CID 101386770) is (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid.
What is the SMILES notation for (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid?
The canonical SMILES for (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid is CCCCCC(O)/C=C/C(O)C(S)[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid?
The InChIKey is FEJLZCNIUPNJRR-MYRMRXBMSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-3-4-5-6-10(17)7-8-11(18)13(21)12(14(19)20)15-9(2)16/h7-8,10-13,17-18,21H,3-6H2,1-2H3,(H,15,16)(H,19,20)/b8-7+/t10?,11?,12-,13?/m0/s1.
What are the key properties of (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid?
(E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid has a molecular weight of 319.42 g/mol, XLogP of 0.73, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-acetamido-4,7-dihydroxy-3-sulfanyldodec-5-enoic acid is sourced from PubChem (CID 101386770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).