2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate

C24H42N2O5 — CID 138687554

IUPAC2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCOc1c[nH]c(C(=O)OCCOC(=O)C(N)C(C)C)c1
InChIInChI=1S/C24H42N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-29-20-17-21(26-18-20)23(27)30-15-16-31-24(28)22(25)19(2)3/h17-19,22,26H,4-16,25H2,1-3H3
InChIKeyAWSQZKGYMPPXKW-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.00
Rot. Bonds18

About 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate

2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate (PubChem CID 138687554) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate
PubChem CID138687554
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Name2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCOc1c[nH]c(C(=O)OCCOC(=O)C(N)C(C)C)c1
InChIInChI=1S/C24H42N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-29-20-17-21(26-18-20)23(27)30-15-16-31-24(28)22(25)19(2)3/h17-19,22,26H,4-16,25H2,1-3H3
InChIKeyAWSQZKGYMPPXKW-UHFFFAOYSA-N
XLogP5.00
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-amino-3-methylbutanoate
CID 6453804
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate
CID 23387328
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
2-methoxyethyl 4-decoxybenzoate
CID 54021370
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate (CID 138687554) is 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCOc1c[nH]c(C(=O)OCCOC(=O)C(N)C(C)C)c1.
What is the InChIKey of 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate?
The InChIKey is AWSQZKGYMPPXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-29-20-17-21(26-18-20)23(27)30-15-16-31-24(28)22(25)19(2)3/h17-19,22,26H,4-16,25H2,1-3H3.
What are the key properties of 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate?
2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 5.00, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbutanoyl)oxyethyl 4-dodecoxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138687554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).