2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid

C23H32N2O5S — CID 174469004

IUPAC2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
SMILESCCC(CCc1ccc(OCCCCO)c(CN)c1)c1ccc(C(=O)NCC(=O)O)s1
InChIInChI=1S/C23H32N2O5S/c1-2-17(20-9-10-21(31-20)23(29)25-15-22(27)28)7-5-16-6-8-19(18(13-16)14-24)30-12-4-3-11-26/h6,8-10,13,17,26H,2-5,7,11-12,14-15,24H2,1H3,(H,25,29)(H,27,28)
InChIKeyWVBQFLRSDYWOKL-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.30
Rot. Bonds14

About 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid

2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid (PubChem CID 174469004) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
PubChem CID174469004
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid
SMILESCCC(CCc1ccc(OCCCCO)c(CN)c1)c1ccc(C(=O)NCC(=O)O)s1
InChIInChI=1S/C23H32N2O5S/c1-2-17(20-9-10-21(31-20)23(29)25-15-22(27)28)7-5-16-6-8-19(18(13-16)14-24)30-12-4-3-11-26/h6,8-10,13,17,26H,2-5,7,11-12,14-15,24H2,1H3,(H,25,29)(H,27,28)
InChIKeyWVBQFLRSDYWOKL-UHFFFAOYSA-N
XLogP3.30
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid (CID 174469004) is 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid is CCC(CCc1ccc(OCCCCO)c(CN)c1)c1ccc(C(=O)NCC(=O)O)s1.
What is the InChIKey of 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is WVBQFLRSDYWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-2-17(20-9-10-21(31-20)23(29)25-15-22(27)28)7-5-16-6-8-19(18(13-16)14-24)30-12-4-3-11-26/h6,8-10,13,17,26H,2-5,7,11-12,14-15,24H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid?
2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid has a molecular weight of 448.59 g/mol, XLogP of 3.30, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[3-(aminomethyl)-4-(4-hydroxybutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 174469004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).