(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid

C23H41N3O6 — CID 66556445

IUPAC(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C23H41N3O6/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)/b7-5-/t19-/m0/s1
InChIKeyRLAXHUGRQALCNK-WPGJWXSHSA-N
MW455.60 g/mol
LogP3.59
Rot. Bonds20

About (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid

(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid (PubChem CID 66556445) has the molecular formula C23H41N3O6 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid
PubChem CID66556445
Molecular FormulaC23H41N3O6
Molecular Weight455.60 g/mol
Exact Mass455.30
IUPAC Name(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C23H41N3O6/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)/b7-5-/t19-/m0/s1
InChIKeyRLAXHUGRQALCNK-WPGJWXSHSA-N
XLogP3.59
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid with MolForge

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Related Compounds

N-Oleoyl asparagine
CID 52922080
2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid
CID 66556284
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
N-oleoyl-l-aspartic acid
CID 88463909
N-Oleoyl alanine
CID 44423663
disodium;(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
CID 71657834
(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
CID 155547990
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
(2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
CID 155566448
(R)-2-Oleamidopropanoic acid
CID 88494111
(2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid
CID 135240007
(2R)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid
CID 129625687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid (CID 66556445) is (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid is CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid?
The InChIKey is RLAXHUGRQALCNK-WPGJWXSHSA-N. The full InChI is InChI=1S/C23H41N3O6/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)/b7-5-/t19-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid?
(2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid has a molecular weight of 455.60 g/mol, XLogP of 3.59, 20 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioic acid is sourced from PubChem (CID 66556445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).