(2S,4R)-2-amino-4-methylpentanedioate

C6H9NO4-2 — CID 21117106

IUPAC(2S,4R)-2-amino-4-methylpentanedioate
SMILESCC(C[C@H](N)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-2/t3?,4-/m0/s1
InChIKeyKRKRAOXTGDJWNI-BKLSDQPFSA-L
MW159.14 g/mol
LogP-3.16
Rot. Bonds4

About (2S,4R)-2-amino-4-methylpentanedioate

(2S,4R)-2-amino-4-methylpentanedioate (PubChem CID 21117106) has the molecular formula C6H9NO4-2 and a molecular weight of 159.14 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-methylpentanedioate.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-methylpentanedioate
PubChem CID21117106
Molecular FormulaC6H9NO4-2
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(2S,4R)-2-amino-4-methylpentanedioate
SMILESCC(C[C@H](N)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-2/t3?,4-/m0/s1
InChIKeyKRKRAOXTGDJWNI-BKLSDQPFSA-L
XLogP-3.16
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-methylpentanedioate?
The IUPAC name of (2S,4R)-2-amino-4-methylpentanedioate (CID 21117106) is (2S,4R)-2-amino-4-methylpentanedioate.
What is the SMILES notation for (2S,4R)-2-amino-4-methylpentanedioate?
The canonical SMILES for (2S,4R)-2-amino-4-methylpentanedioate is CC(C[C@H](N)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S,4R)-2-amino-4-methylpentanedioate?
The InChIKey is KRKRAOXTGDJWNI-BKLSDQPFSA-L. The full InChI is InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-2/t3?,4-/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-methylpentanedioate?
(2S,4R)-2-amino-4-methylpentanedioate has a molecular weight of 159.14 g/mol, XLogP of -3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-methylpentanedioate is sourced from PubChem (CID 21117106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).