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

C14H23N3O6 — CID 6479302

IUPAC2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-3-4-5-9(15)13(20)17-10(14(21)22)8-16-11(18)6-7-12(19)23-2/h6-7,9-10H,3-5,8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)/b7-6+/t9-,10?/m0/s1
InChIKeyVKNXXYAESCEOIS-QDPKXZQNSA-N
MW329.35 g/mol
LogP-1.08
Rot. Bonds10

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

2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6479302) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6479302
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-3-4-5-9(15)13(20)17-10(14(21)22)8-16-11(18)6-7-12(19)23-2/h6-7,9-10H,3-5,8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)/b7-6+/t9-,10?/m0/s1
InChIKeyVKNXXYAESCEOIS-QDPKXZQNSA-N
XLogP-1.08
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-1.08
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-aminohexanoyl]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
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
FMDP-Ala
CID 6475744
Val-FMDP
CID 6475745

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6479302) is 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is CCCC[C@H](N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is VKNXXYAESCEOIS-QDPKXZQNSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-3-4-5-9(15)13(20)17-10(14(21)22)8-16-11(18)6-7-12(19)23-2/h6-7,9-10H,3-5,8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)/b7-6+/t9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 329.35 g/mol, XLogP of -1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6479302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).