(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid

C6H11NO5 — CID 24905651

IUPAC(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid
SMILESN[C@@H](CC(CO)C(=O)O)C(=O)O
InChIInChI=1S/C6H11NO5/c7-4(6(11)12)1-3(2-8)5(9)10/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3?,4-/m0/s1
InChIKeyGZEURHPPKFNBRU-BKLSDQPFSA-N
MW177.16 g/mol
LogP-1.52
Rot. Bonds5

About (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid

(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid (PubChem CID 24905651) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid
PubChem CID24905651
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid
SMILESN[C@@H](CC(CO)C(=O)O)C(=O)O
InChIInChI=1S/C6H11NO5/c7-4(6(11)12)1-3(2-8)5(9)10/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3?,4-/m0/s1
InChIKeyGZEURHPPKFNBRU-BKLSDQPFSA-N
XLogP-1.52
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid?
The IUPAC name of (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid (CID 24905651) is (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid?
The canonical SMILES for (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid is N[C@@H](CC(CO)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid?
The InChIKey is GZEURHPPKFNBRU-BKLSDQPFSA-N. The full InChI is InChI=1S/C6H11NO5/c7-4(6(11)12)1-3(2-8)5(9)10/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3?,4-/m0/s1.
What are the key properties of (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid?
(2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid has a molecular weight of 177.16 g/mol, XLogP of -1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-(hydroxymethyl)pentanedioic acid is sourced from PubChem (CID 24905651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).