(2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid

C10H16N2O5 — CID 141339032

IUPAC(2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C[C@@H](NC(C)=CC(=O)OC)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(4-9(14)17-3)12-7(10(15)16)5-8(13)11-2/h4,7,12H,5H2,1-3H3,(H,11,13)(H,15,16)/t7-/m1/s1
InChIKeyHERDXWBTRKCJMD-SSDOTTSWSA-N
MW244.25 g/mol
LogP-0.76
Rot. Bonds6

About (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid

(2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 141339032) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid
PubChem CID141339032
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C[C@@H](NC(C)=CC(=O)OC)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(4-9(14)17-3)12-7(10(15)16)5-8(13)11-2/h4,7,12H,5H2,1-3H3,(H,11,13)(H,15,16)/t7-/m1/s1
InChIKeyHERDXWBTRKCJMD-SSDOTTSWSA-N
XLogP-0.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid (CID 141339032) is (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid is CNC(=O)C[C@@H](NC(C)=CC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is HERDXWBTRKCJMD-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-6(4-9(14)17-3)12-7(10(15)16)5-8(13)11-2/h4,7,12H,5H2,1-3H3,(H,11,13)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid?
(2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 244.25 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 141339032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).