2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene

C22H38N2O8S2 — CID 144960734

IUPAC2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene
SMILESCC=CC.O=C(O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCCCC(S)CCS)C(=O)O
InChIInChI=1S/C18H30N2O8S2.C4H8/c21-14(4-2-1-3-11(30)9-10-29)19-12(5-7-15(22)23)17(26)20-13(18(27)28)6-8-16(24)25;1-3-4-2/h11-13,29-30H,1-10H2,(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,27,28);3-4H,1-2H3
InChIKeyJVTYDHDGIKMSNB-UHFFFAOYSA-N
MW522.69 g/mol
LogP2.53
Rot. Bonds17

About 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene

2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene (PubChem CID 144960734) has the molecular formula C22H38N2O8S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene.

Molecular Properties

Compound Name2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene
PubChem CID144960734
Molecular FormulaC22H38N2O8S2
Molecular Weight522.69 g/mol
Exact Mass522.21
IUPAC Name2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene
SMILESCC=CC.O=C(O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCCCC(S)CCS)C(=O)O
InChIInChI=1S/C18H30N2O8S2.C4H8/c21-14(4-2-1-3-11(30)9-10-29)19-12(5-7-15(22)23)17(26)20-13(18(27)28)6-8-16(24)25;1-3-4-2/h11-13,29-30H,1-10H2,(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,27,28);3-4H,1-2H3
InChIKeyJVTYDHDGIKMSNB-UHFFFAOYSA-N
XLogP2.53
TPSA170.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 52.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene with MolForge

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Related Compounds

(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
CID 141084417
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene?
The IUPAC name of 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene (CID 144960734) is 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene.
What is the SMILES notation for 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene?
The canonical SMILES for 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene is CC=CC.O=C(O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCCCC(S)CCS)C(=O)O.
What is the InChIKey of 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene?
The InChIKey is JVTYDHDGIKMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O8S2.C4H8/c21-14(4-2-1-3-11(30)9-10-29)19-12(5-7-15(22)23)17(26)20-13(18(27)28)6-8-16(24)25;1-3-4-2/h11-13,29-30H,1-10H2,(H,19,21)(H,20,26)(H,22,23)(H,24,25)(H,27,28);3-4H,1-2H3.
What are the key properties of 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene?
2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene has a molecular weight of 522.69 g/mol, XLogP of 2.53, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6,8-bis(sulfanyl)octanoylamino]-4-carboxybutanoyl]amino]pentanedioic acid;but-2-ene is sourced from PubChem (CID 144960734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).