4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid

C11H20N2O3 — CID 79280382

IUPAC4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid
SMILESC=CCNCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-7-12-8-9(14)13-11(2,3)6-5-10(15)16/h4,12H,1,5-8H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyMOIUQPUIERWOPN-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.52
Rot. Bonds8

About 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid

4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid (PubChem CID 79280382) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid
PubChem CID79280382
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid
SMILESC=CCNCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-7-12-8-9(14)13-11(2,3)6-5-10(15)16/h4,12H,1,5-8H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyMOIUQPUIERWOPN-UHFFFAOYSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-(methylamino)pentanoic acid;(2S)-4-methyl-2-(methylamino)-N-prop-2-enylpentanamide
CID 91119363
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
2-Amino-4-methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 134461784
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 135276824
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
Sodium;hydride;4-[[2-methyl-2-(prop-2-enylamino)propanoyl]amino]butanoic acid
CID 175039940
4-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 43473374
4-[[2-Oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 43473432
2-Methyl-2-(prop-2-enylamino)pentanoic acid
CID 43619565

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid (CID 79280382) is 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid is C=CCNCC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid?
The InChIKey is MOIUQPUIERWOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-7-12-8-9(14)13-11(2,3)6-5-10(15)16/h4,12H,1,5-8H2,2-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid?
4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-(prop-2-enylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 79280382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).