(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid

C8H12N2O5 — CID 155442712

IUPAC(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCNC[C@H](NC(=O)/C=C\C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-9-4-5(8(14)15)10-6(11)2-3-7(12)13/h2-3,5,9H,4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/b3-2-/t5-/m0/s1
InChIKeyVKZCAWMBASQAMJ-KQLGLEPJSA-N
MW216.19 g/mol
LogP-1.58
Rot. Bonds6

About (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 155442712) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID155442712
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCNC[C@H](NC(=O)/C=C\C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-9-4-5(8(14)15)10-6(11)2-3-7(12)13/h2-3,5,9H,4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/b3-2-/t5-/m0/s1
InChIKeyVKZCAWMBASQAMJ-KQLGLEPJSA-N
XLogP-1.58
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid (CID 155442712) is (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid is CNC[C@H](NC(=O)/C=C\C(=O)O)C(=O)O.
What is the InChIKey of (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VKZCAWMBASQAMJ-KQLGLEPJSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-9-4-5(8(14)15)10-6(11)2-3-7(12)13/h2-3,5,9H,4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/b3-2-/t5-/m0/s1.
What are the key properties of (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of -1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155442712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).