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

C10H16N4O5 — CID 102515289

IUPAC(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(N)=O)C(=O)[O-]
InChIInChI=1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m0/s1
InChIKeyGDQNPKRTTCRUSH-KXQHVCLCSA-N
MW272.26 g/mol
LogP-4.99
Rot. Bonds7

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

(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate (PubChem CID 102515289) has the molecular formula C10H16N4O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate
PubChem CID102515289
Molecular FormulaC10H16N4O5
Molecular Weight272.26 g/mol
Exact Mass272.11
IUPAC Name(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(N)=O)C(=O)[O-]
InChIInChI=1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m0/s1
InChIKeyGDQNPKRTTCRUSH-KXQHVCLCSA-N
XLogP-4.99
TPSA169.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-4.99
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 (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate?
The IUPAC name of (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate (CID 102515289) is (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate.
What is the SMILES notation for (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate?
The canonical SMILES for (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate is C[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate?
The InChIKey is GDQNPKRTTCRUSH-KXQHVCLCSA-N. The full InChI is InChI=1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m0/s1.
What are the key properties of (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate?
(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate has a molecular weight of 272.26 g/mol, XLogP of -4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoate is sourced from PubChem (CID 102515289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).