2-(1-aminobutyl)-3-methylbutanedioic acid

C9H17NO4 — CID 88698723

IUPAC2-(1-aminobutyl)-3-methylbutanedioic acid
SMILESCCCC(N)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-6(10)7(9(13)14)5(2)8(11)12/h5-7H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZTWYRNCHXQVMHR-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.54
Rot. Bonds6

About 2-(1-aminobutyl)-3-methylbutanedioic acid

2-(1-aminobutyl)-3-methylbutanedioic acid (PubChem CID 88698723) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(1-aminobutyl)-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1-aminobutyl)-3-methylbutanedioic acid
PubChem CID88698723
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-(1-aminobutyl)-3-methylbutanedioic acid
SMILESCCCC(N)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-6(10)7(9(13)14)5(2)8(11)12/h5-7H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZTWYRNCHXQVMHR-UHFFFAOYSA-N
XLogP0.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
(2S)-3-(aminomethyl)-2-methylhexanoic acid
CID 54232273
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
dihydroxy(oxo)phosphanium;2-propylpropanedioic acid
CID 174636212
3-(dimethylamino)-2-propan-2-ylhexanoic acid
CID 116913148
(4R,5R)-octane-4,5-diamine
CID 13138963
(2S)-2-amino-3-carbamoyl-4-hydroxyheptanoic acid
CID 146277637
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
CID 58321162

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-3-methylbutanedioic acid?
The IUPAC name of 2-(1-aminobutyl)-3-methylbutanedioic acid (CID 88698723) is 2-(1-aminobutyl)-3-methylbutanedioic acid.
What is the SMILES notation for 2-(1-aminobutyl)-3-methylbutanedioic acid?
The canonical SMILES for 2-(1-aminobutyl)-3-methylbutanedioic acid is CCCC(N)C(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-(1-aminobutyl)-3-methylbutanedioic acid?
The InChIKey is ZTWYRNCHXQVMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-6(10)7(9(13)14)5(2)8(11)12/h5-7H,3-4,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1-aminobutyl)-3-methylbutanedioic acid?
2-(1-aminobutyl)-3-methylbutanedioic acid has a molecular weight of 203.24 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-3-methylbutanedioic acid is sourced from PubChem (CID 88698723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).