(Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid

C8H11N3O5 — CID 172734455

IUPAC(Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid
SMILESNC(=O)C[C@H](N)C(=O)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H11N3O5/c9-4(3-5(10)12)8(16)11-6(13)1-2-7(14)15/h1-2,4H,3,9H2,(H2,10,12)(H,14,15)(H,11,13,16)/b2-1-/t4-/m0/s1
InChIKeyIFVHJYLCXOMBSS-XDSMRRFISA-N
MW229.19 g/mol
LogP-2.53
Rot. Bonds5

About (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 172734455) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid
PubChem CID172734455
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name(Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid
SMILESNC(=O)C[C@H](N)C(=O)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H11N3O5/c9-4(3-5(10)12)8(16)11-6(13)1-2-7(14)15/h1-2,4H,3,9H2,(H2,10,12)(H,14,15)(H,11,13,16)/b2-1-/t4-/m0/s1
InChIKeyIFVHJYLCXOMBSS-XDSMRRFISA-N
XLogP-2.53
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-2.53
H-Bond Donors ≤ 54
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 (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid (CID 172734455) is (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid is NC(=O)C[C@H](N)C(=O)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is IFVHJYLCXOMBSS-XDSMRRFISA-N. The full InChI is InChI=1S/C8H11N3O5/c9-4(3-5(10)12)8(16)11-6(13)1-2-7(14)15/h1-2,4H,3,9H2,(H2,10,12)(H,14,15)(H,11,13,16)/b2-1-/t4-/m0/s1.
What are the key properties of (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 229.19 g/mol, XLogP of -2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172734455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).