2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid

C13H23N3O4 — CID 134461784

IUPAC2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)(C)CC(N)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-6-9(17)15-13(4,5)11(20)16-12(2,3)7-8(14)10(18)19/h6,8H,1,7,14H2,2-5H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyDVTORCQRSFFACW-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.24
Rot. Bonds7

About 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid

2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (PubChem CID 134461784) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
PubChem CID134461784
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)(C)CC(N)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-6-9(17)15-13(4,5)11(20)16-12(2,3)7-8(14)10(18)19/h6,8H,1,7,14H2,2-5H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyDVTORCQRSFFACW-UHFFFAOYSA-N
XLogP-0.24
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

dapdiamide C
CID 45379389
2,2,4-Trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 118000198
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329085
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 135276824
2-Ethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 138736782
2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 138736804
Ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 142609285
2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 167018489
2-Amino-2-ethyl-3-(prop-2-enoylamino)pentanoic acid
CID 175050299
2-Methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]pentanoic acid
CID 43619678
2-Methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]pentanoic acid
CID 43619876
2-[[2-Amino-3-[(4-amino-4-oxobut-2-enoyl)amino]propanoyl]amino]-4-methylpentanoic acid
CID 75113593

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid (CID 134461784) is 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is C=CC(=O)NC(C)(C)C(=O)NC(C)(C)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is DVTORCQRSFFACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-6-9(17)15-13(4,5)11(20)16-12(2,3)7-8(14)10(18)19/h6,8H,1,7,14H2,2-5H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid?
2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 134461784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).