2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid

C14H26N2O4 — CID 106404779

IUPAC2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
SMILESC=CCCOCCNC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-5-7-20-8-6-15-14(19)16-10-12(13(17)18)9-11(2)3/h4,11-12H,1,5-10H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeySLDMSCFUZOLQNN-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.63
Rot. Bonds11

About 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid

2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid (PubChem CID 106404779) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
PubChem CID106404779
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
SMILESC=CCCOCCNC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-5-7-20-8-6-15-14(19)16-10-12(13(17)18)9-11(2)3/h4,11-12H,1,5-10H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeySLDMSCFUZOLQNN-UHFFFAOYSA-N
XLogP1.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.63
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

2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 65222324
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 83113400
2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 106405065
N-(2-but-3-enoxyethyl)-2-methyl-3-(methylamino)propanamide
CID 106398280
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
CID 122127883
4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid
CID 113488013
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118
2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
CID 106405069
(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 106404798

Frequently Asked Questions

What is the IUPAC name of 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid (CID 106404779) is 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid is C=CCCOCCNC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid?
The InChIKey is SLDMSCFUZOLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-5-7-20-8-6-15-14(19)16-10-12(13(17)18)9-11(2)3/h4,11-12H,1,5-10H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid?
2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 106404779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).