(2S,4R)-2-amino-4-butylpentanedioic acid

C9H17NO4 — CID 11651356

IUPAC(2S,4R)-2-amino-4-butylpentanedioic acid
SMILESCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-2-3-4-6(8(11)12)5-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyIMGQZBSGZRAKSV-RQJHMYQMSA-N
MW203.24 g/mol
LogP0.68
Rot. Bonds7

About (2S,4R)-2-amino-4-butylpentanedioic acid

(2S,4R)-2-amino-4-butylpentanedioic acid (PubChem CID 11651356) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-butylpentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-butylpentanedioic acid
PubChem CID11651356
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S,4R)-2-amino-4-butylpentanedioic acid
SMILESCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-2-3-4-6(8(11)12)5-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
InChIKeyIMGQZBSGZRAKSV-RQJHMYQMSA-N
XLogP0.68
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-butylpentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-butylpentanedioic acid (CID 11651356) is (2S,4R)-2-amino-4-butylpentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-butylpentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-butylpentanedioic acid is CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-butylpentanedioic acid?
The InChIKey is IMGQZBSGZRAKSV-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-3-4-6(8(11)12)5-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-butylpentanedioic acid?
(2S,4R)-2-amino-4-butylpentanedioic acid has a molecular weight of 203.24 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-butylpentanedioic acid is sourced from PubChem (CID 11651356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).