2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid

C13H21N3O6 — CID 6475747

IUPAC2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)C(N)CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-3-4-9(13(20)21)16-12(19)8(14)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+
InChIKeyKQMMELKFURFKHE-AATRIKPKSA-N
MW315.33 g/mol
LogP-1.47
Rot. Bonds9

About 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid

2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 6475747) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid
PubChem CID6475747
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)C(N)CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-3-4-9(13(20)21)16-12(19)8(14)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+
InChIKeyKQMMELKFURFKHE-AATRIKPKSA-N
XLogP-1.47
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic 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
dapdiamide C
CID 45379389
dapdiamide B
CID 45379388
Norvalyl-N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid
CID 6439164
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-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-(2-aminoacetylamino)propanoic acid
CID 6475735
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
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2,6-diaminohexanoylamino)propanoic acid
CID 6475742
2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}acetic acid
CID 6475743

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid (CID 6475747) is 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid is CCCC(NC(=O)C(N)CNC(=O)/C=C/C(=O)OC)C(=O)O.
What is the InChIKey of 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is KQMMELKFURFKHE-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-3-4-9(13(20)21)16-12(19)8(14)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+.
What are the key properties of 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid?
2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 315.33 g/mol, XLogP of -1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 6475747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).