(2S,4S)-2-amino-4-methylpentanedioic acid

C6H11NO4 — CID 3246152

IUPAC(2S,4S)-2-amino-4-methylpentanedioic acid
SMILESC[C@@H](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)/t3-,4-/m0/s1
InChIKeyKRKRAOXTGDJWNI-IMJSIDKUSA-N
MW161.16 g/mol
LogP-0.49
Rot. Bonds4

About (2S,4S)-2-amino-4-methylpentanedioic acid

(2S,4S)-2-amino-4-methylpentanedioic acid (PubChem CID 3246152) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-methylpentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-methylpentanedioic acid
PubChem CID3246152
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(2S,4S)-2-amino-4-methylpentanedioic acid
SMILESC[C@@H](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)/t3-,4-/m0/s1
InChIKeyKRKRAOXTGDJWNI-IMJSIDKUSA-N
XLogP-0.49
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-methylpentanedioic acid?
The IUPAC name of (2S,4S)-2-amino-4-methylpentanedioic acid (CID 3246152) is (2S,4S)-2-amino-4-methylpentanedioic acid.
What is the SMILES notation for (2S,4S)-2-amino-4-methylpentanedioic acid?
The canonical SMILES for (2S,4S)-2-amino-4-methylpentanedioic acid is C[C@@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-amino-4-methylpentanedioic acid?
The InChIKey is KRKRAOXTGDJWNI-IMJSIDKUSA-N. 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)/t3-,4-/m0/s1.
What are the key properties of (2S,4S)-2-amino-4-methylpentanedioic acid?
(2S,4S)-2-amino-4-methylpentanedioic acid has a molecular weight of 161.16 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-methylpentanedioic acid is sourced from PubChem (CID 3246152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).