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

C14H23N3O6 — CID 6475738

IUPAC2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-8(2)6-9(15)13(20)17-10(14(21)22)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9-,10?/m0/s1
InChIKeyLBQHWKXYCPTTPS-WTPAVHSTSA-N
MW329.35 g/mol
LogP-1.23
Rot. Bonds9

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

2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6475738) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6475738
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-8(2)6-9(15)13(20)17-10(14(21)22)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9-,10?/m0/s1
InChIKeyLBQHWKXYCPTTPS-WTPAVHSTSA-N
XLogP-1.23
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-1.23
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-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid with MolForge

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Related Compounds

dapdiamide C
CID 45379389
(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)-2,6-diaminohexanoylamino)propanoic acid
CID 6475742
FMDP-Ala
CID 6475744
Val-FMDP
CID 6475745
Leu-FMDP
CID 6475746
2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}pentanoic acid
CID 6475747
Lys-Nva-FMDP
CID 6475796
2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479302

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6475738) is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is LBQHWKXYCPTTPS-WTPAVHSTSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-8(2)6-9(15)13(20)17-10(14(21)22)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 329.35 g/mol, XLogP of -1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6475738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).