(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate

C7H11N3O4 — CID 86583466

IUPAC(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate
SMILESNC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKeyTXNRYTCUNXUNFH-QPHDTYRISA-N
MW201.18 g/mol
LogP-4.50
Rot. Bonds5

About (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate

(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate (PubChem CID 86583466) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate.

Molecular Properties

Compound Name(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate
PubChem CID86583466
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate
SMILESNC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKeyTXNRYTCUNXUNFH-QPHDTYRISA-N
XLogP-4.50
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-4.50
H-Bond Donors ≤ 53
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 (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate?
The IUPAC name of (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate (CID 86583466) is (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate.
What is the SMILES notation for (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate?
The canonical SMILES for (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate is NC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate?
The InChIKey is TXNRYTCUNXUNFH-QPHDTYRISA-N. The full InChI is InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1.
What are the key properties of (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate?
(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate has a molecular weight of 201.18 g/mol, XLogP of -4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoate is sourced from PubChem (CID 86583466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).