(2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid

C22H33NO5 — CID 102436100

IUPAC(2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid
SMILESC/C=C/C=C/C=C/C[C@H](C)CC/C=C(\C)C(=O)CC(=O)N(C)[C@@H](CO)C(=O)O
InChIInChI=1S/C22H33NO5/c1-5-6-7-8-9-10-12-17(2)13-11-14-18(3)20(25)15-21(26)23(4)19(16-24)22(27)28/h5-10,14,17,19,24H,11-13,15-16H2,1-4H3,(H,27,28)/b6-5+,8-7+,10-9+,18-14+/t17-,19-/m0/s1
InChIKeyXHRGNBGNHANDJM-YBYQWMHRSA-N
MW391.51 g/mol
LogP3.29
Rot. Bonds13

About (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid

(2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid (PubChem CID 102436100) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid
PubChem CID102436100
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid
SMILESC/C=C/C=C/C=C/C[C@H](C)CC/C=C(\C)C(=O)CC(=O)N(C)[C@@H](CO)C(=O)O
InChIInChI=1S/C22H33NO5/c1-5-6-7-8-9-10-12-17(2)13-11-14-18(3)20(25)15-21(26)23(4)19(16-24)22(27)28/h5-10,14,17,19,24H,11-13,15-16H2,1-4H3,(H,27,28)/b6-5+,8-7+,10-9+,18-14+/t17-,19-/m0/s1
InChIKeyXHRGNBGNHANDJM-YBYQWMHRSA-N
XLogP3.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid (CID 102436100) is (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid is C/C=C/C=C/C=C/C[C@H](C)CC/C=C(\C)C(=O)CC(=O)N(C)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid?
The InChIKey is XHRGNBGNHANDJM-YBYQWMHRSA-N. The full InChI is InChI=1S/C22H33NO5/c1-5-6-7-8-9-10-12-17(2)13-11-14-18(3)20(25)15-21(26)23(4)19(16-24)22(27)28/h5-10,14,17,19,24H,11-13,15-16H2,1-4H3,(H,27,28)/b6-5+,8-7+,10-9+,18-14+/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid has a molecular weight of 391.51 g/mol, XLogP of 3.29, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4E,8R,10E,12E,14E)-4,8-dimethyl-3-oxohexadeca-4,10,12,14-tetraenoyl]-methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 102436100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).