(2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid

C16H28N2O4 — CID 11109749

IUPAC(2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-9-10-15(20)18-13(16(21)22)11-12-14(17)19/h2,13H,1,3-12H2,(H2,17,19)(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyVUPVOPZVIPGSEH-ZDUSSCGKSA-N
MW312.41 g/mol
LogP2.13
Rot. Bonds14

About (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid

(2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid (PubChem CID 11109749) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid
PubChem CID11109749
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-9-10-15(20)18-13(16(21)22)11-12-14(17)19/h2,13H,1,3-12H2,(H2,17,19)(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyVUPVOPZVIPGSEH-ZDUSSCGKSA-N
XLogP2.13
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid (CID 11109749) is (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid is C=CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid?
The InChIKey is VUPVOPZVIPGSEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-9-10-15(20)18-13(16(21)22)11-12-14(17)19/h2,13H,1,3-12H2,(H2,17,19)(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid?
(2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid has a molecular weight of 312.41 g/mol, XLogP of 2.13, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-(undec-10-enoylamino)pentanoic acid is sourced from PubChem (CID 11109749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).