2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid

C24H30N4O4 — CID 15870324

IUPAC2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc2ccc3ccc(CNC(C(=O)O)C(C)C)nc3c2n1)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-13(2)19(23(29)30)25-11-17-9-7-15-5-6-16-8-10-18(28-22(16)21(15)27-17)12-26-20(14(3)4)24(31)32/h5-10,13-14,19-20,25-26H,11-12H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyJCWFFMINHWYPLY-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.18
Rot. Bonds10

About 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid

2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 15870324) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID15870324
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc2ccc3ccc(CNC(C(=O)O)C(C)C)nc3c2n1)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-13(2)19(23(29)30)25-11-17-9-7-15-5-6-16-8-10-18(28-22(16)21(15)27-17)12-26-20(14(3)4)24(31)32/h5-10,13-14,19-20,25-26H,11-12H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyJCWFFMINHWYPLY-UHFFFAOYSA-N
XLogP3.18
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid
CID 81311715
3-methyl-2-[(1-methylpyrazol-3-yl)methylamino]butanoic acid
CID 82869167
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509
3-methyl-2-(quinolin-2-ylmethylamino)butanamide
CID 103699285
acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
CID 162691317
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 120511103
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 43468665
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
CID 79235216

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid (CID 15870324) is 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc2ccc3ccc(CNC(C(=O)O)C(C)C)nc3c2n1)C(=O)O.
What is the InChIKey of 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is JCWFFMINHWYPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-13(2)19(23(29)30)25-11-17-9-7-15-5-6-16-8-10-18(28-22(16)21(15)27-17)12-26-20(14(3)4)24(31)32/h5-10,13-14,19-20,25-26H,11-12H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid?
2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 15870324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).