2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C10H15N3O6 — CID 6475735

IUPAC2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)CN)C(=O)O
InChIInChI=1S/C10H15N3O6/c1-19-9(16)3-2-7(14)12-5-6(10(17)18)13-8(15)4-11/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,15)(H,17,18)/b3-2+
InChIKeyNNBAAQACXFIWQJ-NSCUHMNNSA-N
MW273.25 g/mol
LogP-2.64
Rot. Bonds7

About 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6475735) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6475735
Molecular FormulaC10H15N3O6
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)CN)C(=O)O
InChIInChI=1S/C10H15N3O6/c1-19-9(16)3-2-7(14)12-5-6(10(17)18)13-8(15)4-11/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,15)(H,17,18)/b3-2+
InChIKeyNNBAAQACXFIWQJ-NSCUHMNNSA-N
XLogP-2.64
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid with MolForge

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Related Compounds

1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
CID 6438678
Antibiotic A 19009
CID 6439822
2-[[2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479305
(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292602
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid
CID 25245025
2-amino-3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 5882536
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-aminopropanoylamino)propanoic acid
CID 6475736
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-3-methylbutanoylamino)propanoic acid
CID 6475737
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylpentanoylamino)propanoic acid
CID 6475738
Met-FMDP
CID 6475739
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid
CID 6475742

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6475735) is 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NCC(NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is NNBAAQACXFIWQJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H15N3O6/c1-19-9(16)3-2-7(14)12-5-6(10(17)18)13-8(15)4-11/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,15)(H,17,18)/b3-2+.
What are the key properties of 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 273.25 g/mol, XLogP of -2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6475735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).