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

C13H21N3O6 — CID 6479613

IUPAC2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCCC[C@H](N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)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+/t8-,9?/m0/s1
InChIKeyVPAYKVCGIALSKL-BHJVXSBISA-N
MW315.33 g/mol
LogP-1.47
Rot. Bonds9

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

2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6479613) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6479613
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCCC[C@H](N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)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+/t8-,9?/m0/s1
InChIKeyVPAYKVCGIALSKL-BHJVXSBISA-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-[[(2S)-2-aminopentanoyl]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
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
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-(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
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-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6479613) is 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is CCC[C@H](N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is VPAYKVCGIALSKL-BHJVXSBISA-N. The full InChI is InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)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+/t8-,9?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic 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-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6479613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).