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

C11H19N3O5 — CID 129320388

IUPAC(2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate
SMILESCO/C=C/[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C11H19N3O5/c1-6(12)9(15)14-8(4-5-19-3)10(16)13-7(2)11(17)18/h4-8H,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/b5-4+/t6-,7-,8-/m0/s1
InChIKeyGCYMRSXFQNUOET-AAOVDQSGSA-N
MW273.29 g/mol
LogP-3.48
Rot. Bonds7

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

(2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate (PubChem CID 129320388) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate
PubChem CID129320388
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate
SMILESCO/C=C/[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C11H19N3O5/c1-6(12)9(15)14-8(4-5-19-3)10(16)13-7(2)11(17)18/h4-8H,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/b5-4+/t6-,7-,8-/m0/s1
InChIKeyGCYMRSXFQNUOET-AAOVDQSGSA-N
XLogP-3.48
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-3.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Methyl (3E)-2-(acetylamino)-4-methoxybut-3-enoate
CID 14408248
Methyl (3Z)-2-(acetylamino)-4-methoxybut-3-enoate
CID 14408249
methyl 2-[(N-formylglycyl)-amino]-2-(2-propenyl)ethanoate
CID 19909486
ethyl (E)-2-acetamido-4-(2-aminoethoxy)but-3-enoate
CID 20305099
(E)-2-acetamido-4-(2-aminoethoxy)but-3-enoic acid
CID 20305100
(E)-4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid
CID 22121716
2-Acetamido-4-(2-aminoethoxy)but-3-enoic acid
CID 53738638
Ethyl 2-acetamido-4-(2-aminoethoxy)but-3-enoate
CID 53971549
4-(2-Acetamidoethoxy)-2-aminobut-3-enoic acid
CID 54425820
Methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate
CID 58637749
Methyl 2-(2-aminopent-4-enoylamino)acetate
CID 58637823
Methyl 2-(2-acetamidopent-4-enoylamino)acetate
CID 59638449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate (CID 129320388) is (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate is CO/C=C/[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate?
The InChIKey is GCYMRSXFQNUOET-AAOVDQSGSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-6(12)9(15)14-8(4-5-19-3)10(16)13-7(2)11(17)18/h4-8H,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/b5-4+/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate?
(2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate has a molecular weight of 273.29 g/mol, XLogP of -3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E,2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-4-methoxybut-3-enoyl]amino]propanoate is sourced from PubChem (CID 129320388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).