3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid

C20H31N3O4 — CID 66870684

IUPAC3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCCCCOC(=O)NCC(C(=O)O)N1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O4/c1-3-4-13-27-20(26)21-14-18(19(24)25)23-11-9-22(10-12-23)15-17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyUTMUIGNXBDXQNF-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.09
Rot. Bonds9

About 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid

3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 66870684) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID66870684
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCCCCOC(=O)NCC(C(=O)O)N1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O4/c1-3-4-13-27-20(26)21-14-18(19(24)25)23-11-9-22(10-12-23)15-17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyUTMUIGNXBDXQNF-UHFFFAOYSA-N
XLogP2.09
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-butoxypropoxy)ethyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155739725
butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate
CID 163575160
2-(4-benzylpiperazin-1-yl)pentanehydrazide
CID 83052064
1-[(4-methylphenyl)methyl]-4-pentan-3-ylpiperazine
CID 23935430
3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601
4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104047
3-(butoxycarbonylamino)-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]propanoic acid
CID 135333043
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid (CID 66870684) is 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid is CCCCOC(=O)NCC(C(=O)O)N1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is UTMUIGNXBDXQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-3-4-13-27-20(26)21-14-18(19(24)25)23-11-9-22(10-12-23)15-17-7-5-16(2)6-8-17/h5-8,18H,3-4,9-15H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid?
3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66870684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).