3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid

C25H38N4O5 — CID 67606176

IUPAC3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(=O)NCCC(=O)O)c(N)c3)CC2)CC1
InChIInChI=1S/C25H38N4O5/c1-25(2,3)34-24(33)29-14-9-18(10-15-29)17-7-12-28(13-8-17)19-4-5-20(21(26)16-19)23(32)27-11-6-22(30)31/h4-5,16-18H,6-15,26H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyVXLIBKXCMNBHPU-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.34
Rot. Bonds6

About 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid

3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 67606176) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID67606176
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(=O)NCCC(=O)O)c(N)c3)CC2)CC1
InChIInChI=1S/C25H38N4O5/c1-25(2,3)34-24(33)29-14-9-18(10-15-29)17-7-12-28(13-8-17)19-4-5-20(21(26)16-19)23(32)27-11-6-22(30)31/h4-5,16-18H,6-15,26H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyVXLIBKXCMNBHPU-UHFFFAOYSA-N
XLogP3.34
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 54446132
tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 67211605
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473
tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 158123645
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[4-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 67417372
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 56515888
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate
CID 157380575

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid (CID 67606176) is 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(=O)NCCC(=O)O)c(N)c3)CC2)CC1.
What is the InChIKey of 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is VXLIBKXCMNBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-25(2,3)34-24(33)29-14-9-18(10-15-29)17-7-12-28(13-8-17)19-4-5-20(21(26)16-19)23(32)27-11-6-22(30)31/h4-5,16-18H,6-15,26H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid?
3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 474.60 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67606176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).