(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

C27H40N2O6S — CID 171148502

IUPAC(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
SMILESCCC=CCC=CC[C@H](O)[C@@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/t22-,23-,24+/m0/s1
InChIKeyCPBQPRBQBDLLLA-KMDXXIMOSA-N
MW520.69 g/mol
LogP3.76
Rot. Bonds20

About (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid (PubChem CID 171148502) has the molecular formula C27H40N2O6S and a molecular weight of 520.69 g/mol. Its IUPAC name is (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid.

Molecular Properties

Compound Name(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
PubChem CID171148502
Molecular FormulaC27H40N2O6S
Molecular Weight520.69 g/mol
Exact Mass520.26
IUPAC Name(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
SMILESCCC=CCC=CC[C@H](O)[C@@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/t22-,23-,24+/m0/s1
InChIKeyCPBQPRBQBDLLLA-KMDXXIMOSA-N
XLogP3.76
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
CID 6439533
(17S)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid
CID 123794420
(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 171317835
(4E,7E,9E,11E,16E,19E)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 46872053
(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
(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
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(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
(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

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
The IUPAC name of (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid (CID 171148502) is (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid.
What is the SMILES notation for (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
The canonical SMILES for (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid is CCC=CCC=CC[C@H](O)[C@@H](C=CC=CC=CCC=CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O.
What is the InChIKey of (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
The InChIKey is CPBQPRBQBDLLLA-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/t22-,23-,24+/m0/s1.
What are the key properties of (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid?
(13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid has a molecular weight of 520.69 g/mol, XLogP of 3.76, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid is sourced from PubChem (CID 171148502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).