2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid

C15H30N2O4 — CID 89103498

IUPAC2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid
SMILESCC(C)C(NCCCNC(C)(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-10(2)11(12(18)19)16-8-7-9-17-15(6,13(20)21)14(3,4)5/h10-11,16-17H,7-9H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyRUIBEQAJQNZUAF-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.55
Rot. Bonds9

About 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid

2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid (PubChem CID 89103498) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid
PubChem CID89103498
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid
SMILESCC(C)C(NCCCNC(C)(C(=O)O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-10(2)11(12(18)19)16-8-7-9-17-15(6,13(20)21)14(3,4)5/h10-11,16-17H,7-9H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyRUIBEQAJQNZUAF-UHFFFAOYSA-N
XLogP1.55
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
CID 54213846
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
2-(2-cyclopentylethylamino)-3-methylbutanoic acid
CID 103240062
3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid
CID 43468682
2-(2-ethoxyethylamino)-3-methylbutanoic acid
CID 43468734
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid?
The IUPAC name of 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid (CID 89103498) is 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid.
What is the SMILES notation for 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid?
The canonical SMILES for 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid is CC(C)C(NCCCNC(C)(C(=O)O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid?
The InChIKey is RUIBEQAJQNZUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-10(2)11(12(18)19)16-8-7-9-17-15(6,13(20)21)14(3,4)5/h10-11,16-17H,7-9H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid?
2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid has a molecular weight of 302.42 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-carboxy-2-methylpropyl)amino]propylamino]-2,3,3-trimethylbutanoic acid is sourced from PubChem (CID 89103498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).