2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid

C19H37NO6 — CID 164519613

IUPAC2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid
SMILESCC(C)CCCCCCCCCCC(O)C(O)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C19H37NO6/c1-14(2)11-9-7-5-3-4-6-8-10-12-15(21)17(24)18(25)19(26)20-13-16(22)23/h14-15,17-18,21,24-25H,3-13H2,1-2H3,(H,20,26)(H,22,23)
InChIKeyJUYVPLSBMNUATE-UHFFFAOYSA-N
MW375.51 g/mol
LogP1.83
Rot. Bonds16

About 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid

2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid (PubChem CID 164519613) has the molecular formula C19H37NO6 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid
PubChem CID164519613
Molecular FormulaC19H37NO6
Molecular Weight375.51 g/mol
Exact Mass375.26
IUPAC Name2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid
SMILESCC(C)CCCCCCCCCCC(O)C(O)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C19H37NO6/c1-14(2)11-9-7-5-3-4-6-8-10-12-15(21)17(24)18(25)19(26)20-13-16(22)23/h14-15,17-18,21,24-25H,3-13H2,1-2H3,(H,20,26)(H,22,23)
InChIKeyJUYVPLSBMNUATE-UHFFFAOYSA-N
XLogP1.83
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid?
The IUPAC name of 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid (CID 164519613) is 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid?
The canonical SMILES for 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid is CC(C)CCCCCCCCCCC(O)C(O)C(O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid?
The InChIKey is JUYVPLSBMNUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO6/c1-14(2)11-9-7-5-3-4-6-8-10-12-15(21)17(24)18(25)19(26)20-13-16(22)23/h14-15,17-18,21,24-25H,3-13H2,1-2H3,(H,20,26)(H,22,23).
What are the key properties of 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid?
2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid has a molecular weight of 375.51 g/mol, XLogP of 1.83, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trihydroxy-15-methylhexadecanoyl)amino]acetic acid is sourced from PubChem (CID 164519613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).