2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid

C17H33NO5 — CID 20563085

IUPAC2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid
SMILESCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C17H33NO5/c1-3-4-11-17(2,23)12-13-18-14(16(21)22)9-7-5-6-8-10-15(19)20/h14,18,23H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLGEHMOQACAHDTI-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.79
Rot. Bonds15

About 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid

2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid (PubChem CID 20563085) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid
PubChem CID20563085
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid
SMILESCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C17H33NO5/c1-3-4-11-17(2,23)12-13-18-14(16(21)22)9-7-5-6-8-10-15(19)20/h14,18,23H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLGEHMOQACAHDTI-UHFFFAOYSA-N
XLogP2.79
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

(S)-4-Methyl-2-(2-oxohexadecanamido)pentanoic acid
CID 51346870
(R)-4-Methyl-2-(2-oxohexadecanamido)pentanoic acid
CID 53318776
2-(r/s)-[(Tert-butoxycarbonyl)amino]-hexadecanoic acid
CID 15673745
(3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid
CID 137333766
2-(Butylamino)hexadecanoic acid
CID 44420178
(2S,4R)-4-undecylpiperidine-2-carboxylic acid
CID 155525055
4-Cyclopentyl-2-(heptylamino)butanoic acid
CID 156013014
2-(Tert-butoxycarbonylamino)icosanoic acid
CID 14599887
(S)-3-Cyclohexyl-2-(methylamino)propanoic acid
CID 41097900
(R,S)-Boc-2-amino-tetradecanoic acid
CID 2756016
2-((tert-Butoxycarbonyl)amino)dodecanoic acid
CID 15673746
(2S)-4-methyl-2-(undecylamino)pentanoic acid
CID 15839076

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid (CID 20563085) is 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid is CCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid?
The InChIKey is LGEHMOQACAHDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-3-4-11-17(2,23)12-13-18-14(16(21)22)9-7-5-6-8-10-15(19)20/h14,18,23H,3-13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid?
2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid has a molecular weight of 331.45 g/mol, XLogP of 2.79, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylheptyl)amino]nonanedioic acid is sourced from PubChem (CID 20563085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).