(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid

C18H28N2O6S — CID 102268238

IUPAC(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid
SMILESC/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C18H28N2O6S/c1-2-3-4-5-6-9-15(14(21)8-7-10-16(22)23)27-12-13(19)18(26)20-11-17(24)25/h2-6,9,13-15,21H,7-8,10-12,19H2,1H3,(H,20,26)(H,22,23)(H,24,25)/b3-2+,5-4+,9-6+/t13-,14-,15+/m0/s1
InChIKeyCSZHNZYDRRQKPE-HPFDFONKSA-N
MW400.50 g/mol
LogP0.92
Rot. Bonds14

About (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid

(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid (PubChem CID 102268238) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid
PubChem CID102268238
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid
SMILESC/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C18H28N2O6S/c1-2-3-4-5-6-9-15(14(21)8-7-10-16(22)23)27-12-13(19)18(26)20-11-17(24)25/h2-6,9,13-15,21H,7-8,10-12,19H2,1H3,(H,20,26)(H,22,23)(H,24,25)/b3-2+,5-4+,9-6+/t13-,14-,15+/m0/s1
InChIKeyCSZHNZYDRRQKPE-HPFDFONKSA-N
XLogP0.92
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7E,9E,11Z)-6-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11547820
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11634698
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283135
(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
CID 118274601
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
CID 6439533
(5R,6S,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88752432
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
(5S,6R,7E,9E,11Z,14Z)-6-[(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 44563898
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283134
(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 171148502
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 122197294

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid?
The IUPAC name of (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid (CID 102268238) is (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid.
What is the SMILES notation for (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid?
The canonical SMILES for (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid is C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid?
The InChIKey is CSZHNZYDRRQKPE-HPFDFONKSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-2-3-4-5-6-9-15(14(21)8-7-10-16(22)23)27-12-13(19)18(26)20-11-17(24)25/h2-6,9,13-15,21H,7-8,10-12,19H2,1H3,(H,20,26)(H,22,23)(H,24,25)/b3-2+,5-4+,9-6+/t13-,14-,15+/m0/s1.
What are the key properties of (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid?
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid has a molecular weight of 400.50 g/mol, XLogP of 0.92, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid is sourced from PubChem (CID 102268238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).