2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid

C22H33N3O4 — CID 143776672

IUPAC2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid
SMILESCC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C22H33N3O4/c1-15(2)21(23)24-22(28)25-11-8-18(9-12-25)16(3)10-13-29-19-6-4-17(5-7-19)14-20(26)27/h4-7,15-16,18H,8-14H2,1-3H3,(H,26,27)(H2,23,24,28)/t16-/m1/s1
InChIKeyVFYATISKSPBYLQ-MRXNPFEDSA-N
MW403.52 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid

2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid (PubChem CID 143776672) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid
PubChem CID143776672
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid
SMILESCC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C22H33N3O4/c1-15(2)21(23)24-22(28)25-11-8-18(9-12-25)16(3)10-13-29-19-6-4-17(5-7-19)14-20(26)27/h4-7,15-16,18H,8-14H2,1-3H3,(H,26,27)(H2,23,24,28)/t16-/m1/s1
InChIKeyVFYATISKSPBYLQ-MRXNPFEDSA-N
XLogP3.56
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-methylpropylidene)-4-[4-[(6-bromo-5-methyl-3-pyridinyl)oxy]butan-2-yl]piperidine-1-carboxamide
CID 91358903
4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 143776741
N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
CID 91508791
tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776576
tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776606
tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 143776652
[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 159598022
N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
CID 91481597
2-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]acetic acid
CID 175940913
tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
CID 143776597
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl]acetic acid
CID 63068600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid (CID 143776672) is 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid is CC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid?
The InChIKey is VFYATISKSPBYLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15(2)21(23)24-22(28)25-11-8-18(9-12-25)16(3)10-13-29-19-6-4-17(5-7-19)14-20(26)27/h4-7,15-16,18H,8-14H2,1-3H3,(H,26,27)(H2,23,24,28)/t16-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid?
2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid has a molecular weight of 403.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid is sourced from PubChem (CID 143776672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).