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

C8H11NO7 — CID 155898897

IUPAC4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid
SMILESC[C@@H](OC(=O)CC(=O)C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO7/c1-3(6(9)8(14)15)16-5(11)2-4(10)7(12)13/h3,6H,2,9H2,1H3,(H,12,13)(H,14,15)/t3-,6+/m1/s1
InChIKeySGLZDAOAICDMAX-CVYQJGLWSA-N
MW233.18 g/mol
LogP-1.63
Rot. Bonds6

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

4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid (PubChem CID 155898897) has the molecular formula C8H11NO7 and a molecular weight of 233.18 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid
PubChem CID155898897
Molecular FormulaC8H11NO7
Molecular Weight233.18 g/mol
Exact Mass233.05
IUPAC Name4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid
SMILESC[C@@H](OC(=O)CC(=O)C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO7/c1-3(6(9)8(14)15)16-5(11)2-4(10)7(12)13/h3,6H,2,9H2,1H3,(H,12,13)(H,14,15)/t3-,6+/m1/s1
InChIKeySGLZDAOAICDMAX-CVYQJGLWSA-N
XLogP-1.63
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

O-succinyl-L-serine
CID 12086047
O-Acetylthreonine
CID 16718064
diethyl (2R,3R)-2-amino-3-hydroxybutanedioate
CID 10632043
(2S)-2-amino-4-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxybutanoic acid
CID 53905912
Threonine pyruvate
CID 54210112
(2S,3R)-2-amino-3-[(2S)-2-amino-4-hydroxybutanoyl]oxybutanoic acid
CID 54461039
Threonin Propionat
CID 89123850
(2R,3S)-diethyl 2-amino-3-hydroxysuccinate
CID 10845890
(2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)
CID 137348917
2-Amino-3-ethoxysuccinic acid
CID 56932140
(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid
CID 91344910
Valinesuccinic acid
CID 129660836

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid (CID 155898897) is 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid is C[C@@H](OC(=O)CC(=O)C(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid?
The InChIKey is SGLZDAOAICDMAX-CVYQJGLWSA-N. The full InChI is InChI=1S/C8H11NO7/c1-3(6(9)8(14)15)16-5(11)2-4(10)7(12)13/h3,6H,2,9H2,1H3,(H,12,13)(H,14,15)/t3-,6+/m1/s1.
What are the key properties of 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid?
4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid has a molecular weight of 233.18 g/mol, XLogP of -1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid is sourced from PubChem (CID 155898897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).