2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid

C9H18N2O6 — CID 123787942

IUPAC2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
SMILESC[C@H](N)C(=O)OCC(CO)(CO)NCC(=O)O
InChIInChI=1S/C9H18N2O6/c1-6(10)8(16)17-5-9(3-12,4-13)11-2-7(14)15/h6,11-13H,2-5,10H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyMZGFRLZBZALZNJ-LURJTMIESA-N
MW250.25 g/mol
LogP-2.73
Rot. Bonds8

About 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid

2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid (PubChem CID 123787942) has the molecular formula C9H18N2O6 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
PubChem CID123787942
Molecular FormulaC9H18N2O6
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
SMILESC[C@H](N)C(=O)OCC(CO)(CO)NCC(=O)O
InChIInChI=1S/C9H18N2O6/c1-6(10)8(16)17-5-9(3-12,4-13)11-2-7(14)15/h6,11-13H,2-5,10H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyMZGFRLZBZALZNJ-LURJTMIESA-N
XLogP-2.73
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid (CID 123787942) is 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid is C[C@H](N)C(=O)OCC(CO)(CO)NCC(=O)O.
What is the InChIKey of 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?
The InChIKey is MZGFRLZBZALZNJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N2O6/c1-6(10)8(16)17-5-9(3-12,4-13)11-2-7(14)15/h6,11-13H,2-5,10H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?
2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid has a molecular weight of 250.25 g/mol, XLogP of -2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-aminopropanoyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 123787942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).