disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate

C23H39N3Na2O6 — CID 71657834

IUPACdisodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H41N3O6.2Na/c1-2-3-13-16-24-23(32)25-17-14-11-9-7-5-4-6-8-10-12-15-20(27)26-19(22(30)31)18-21(28)29;;/h5,7,19H,2-4,6,8-18H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,24,25,32);;/q;2*+1/p-2/b7-5-;;/t19-;;/m0../s1
InChIKeyVUFJWQQQXZLFLL-LKFJIIPLSA-L
MW499.56 g/mol
LogP-5.07
Rot. Bonds20

About disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate

disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate (PubChem CID 71657834) has the molecular formula C23H39N3Na2O6 and a molecular weight of 499.56 g/mol. Its IUPAC name is disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
PubChem CID71657834
Molecular FormulaC23H39N3Na2O6
Molecular Weight499.56 g/mol
Exact Mass499.26
IUPAC Namedisodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H41N3O6.2Na/c1-2-3-13-16-24-23(32)25-17-14-11-9-7-5-4-6-8-10-12-15-20(27)26-19(22(30)31)18-21(28)29;;/h5,7,19H,2-4,6,8-18H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,24,25,32);;/q;2*+1/p-2/b7-5-;;/t19-;;/m0../s1
InChIKeyVUFJWQQQXZLFLL-LKFJIIPLSA-L
XLogP-5.07
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 5-5.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
The IUPAC name of disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate (CID 71657834) is disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate.
What is the SMILES notation for disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
The canonical SMILES for disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate is CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
The InChIKey is VUFJWQQQXZLFLL-LKFJIIPLSA-L. The full InChI is InChI=1S/C23H41N3O6.2Na/c1-2-3-13-16-24-23(32)25-17-14-11-9-7-5-4-6-8-10-12-15-20(27)26-19(22(30)31)18-21(28)29;;/h5,7,19H,2-4,6,8-18H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,24,25,32);;/q;2*+1/p-2/b7-5-;;/t19-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate?
disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate has a molecular weight of 499.56 g/mol, XLogP of -5.07, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate is sourced from PubChem (CID 71657834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).