(2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid

C8H14N2O6 — CID 137348917

IUPAC(2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid
SMILESC[C@@H](OC(=O)C[C@H](N)C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
InChIKeyYWWVQWYBVSCACV-IWGUZYHVSA-N
MW234.21 g/mol
LogP-1.87
Rot. Bonds6

About (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid

(2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 137348917) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid
PubChem CID137348917
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name(2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid
SMILESC[C@@H](OC(=O)C[C@H](N)C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
InChIKeyYWWVQWYBVSCACV-IWGUZYHVSA-N
XLogP-1.87
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid (CID 137348917) is (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid is C[C@@H](OC(=O)C[C@H](N)C(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is YWWVQWYBVSCACV-IWGUZYHVSA-N. The full InChI is InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1.
What are the key properties of (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid?
(2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 234.21 g/mol, XLogP of -1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 137348917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).