(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid

C6H9NO6 — CID 168861286

IUPAC(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)OC(=O)O
InChIInChI=1S/C6H9NO6/c1-7-3(2-4(8)9)5(10)13-6(11)12/h3,7H,2H2,1H3,(H,8,9)(H,11,12)/t3-/m0/s1
InChIKeyBVUALGUEOJCDBW-VKHMYHEASA-N
MW191.14 g/mol
LogP-0.73
Rot. Bonds4

About (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid

(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid (PubChem CID 168861286) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
PubChem CID168861286
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)OC(=O)O
InChIInChI=1S/C6H9NO6/c1-7-3(2-4(8)9)5(10)13-6(11)12/h3,7H,2H2,1H3,(H,8,9)(H,11,12)/t3-/m0/s1
InChIKeyBVUALGUEOJCDBW-VKHMYHEASA-N
XLogP-0.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
CID 90914641
ethene;2-(methylamino)butanedioic acid
CID 174781740
methyl (2R)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174668747
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526
(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid
CID 91193744
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate
CID 142587558
2,5-bis(methylamino)hexanediamide
CID 66221520
1-(methylamino)ethanol;propanoic acid
CID 173051443
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
CID 90274310
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522

Frequently Asked Questions

What is the IUPAC name of (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid (CID 168861286) is (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)OC(=O)O.
What is the InChIKey of (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is BVUALGUEOJCDBW-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9NO6/c1-7-3(2-4(8)9)5(10)13-6(11)12/h3,7H,2H2,1H3,(H,8,9)(H,11,12)/t3-/m0/s1.
What are the key properties of (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 191.14 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 168861286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).