3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid

C19H28N4O4 — CID 4899729

IUPAC3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)NC(C(=O)O)C(C)C)cc2)CC1
InChIInChI=1S/C19H28N4O4/c1-4-16(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)20-19(27)21-17(13(2)3)18(25)26/h5-8,13,17H,4,9-12H2,1-3H3,(H,25,26)(H2,20,21,27)
InChIKeyYPUXDFZLTQVOSC-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.98
Rot. Bonds6

About 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid

3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid (PubChem CID 4899729) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid
PubChem CID4899729
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)NC(C(=O)O)C(C)C)cc2)CC1
InChIInChI=1S/C19H28N4O4/c1-4-16(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)20-19(27)21-17(13(2)3)18(25)26/h5-8,13,17H,4,9-12H2,1-3H3,(H,25,26)(H2,20,21,27)
InChIKeyYPUXDFZLTQVOSC-UHFFFAOYSA-N
XLogP1.98
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid
CID 4870411
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3818372
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(E)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 51985354
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid (CID 4899729) is 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid is CCC(=O)N1CCN(c2ccc(NC(=O)NC(C(=O)O)C(C)C)cc2)CC1.
What is the InChIKey of 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is YPUXDFZLTQVOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-4-16(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)20-19(27)21-17(13(2)3)18(25)26/h5-8,13,17H,4,9-12H2,1-3H3,(H,25,26)(H2,20,21,27).
What are the key properties of 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid?
3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 376.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 4899729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).