2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid

C26H29ClN2O4 — CID 143139793

IUPAC2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(=C2CCC2)N2CCCCC2)cc1)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H29ClN2O4/c27-22-10-3-2-9-21(22)24(30)28-23(26(31)32)17-18-11-13-20(14-12-18)33-25(19-7-6-8-19)29-15-4-1-5-16-29/h2-3,9-14,23H,1,4-8,15-17H2,(H,28,30)(H,31,32)
InChIKeyOSUZGWHQEUWTPF-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.03
Rot. Bonds8

About 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid

2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid (PubChem CID 143139793) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
PubChem CID143139793
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(=C2CCC2)N2CCCCC2)cc1)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H29ClN2O4/c27-22-10-3-2-9-21(22)24(30)28-23(26(31)32)17-18-11-13-20(14-12-18)33-25(19-7-6-8-19)29-15-4-1-5-16-29/h2-3,9-14,23H,1,4-8,15-17H2,(H,28,30)(H,31,32)
InChIKeyOSUZGWHQEUWTPF-UHFFFAOYSA-N
XLogP5.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
3-[4-[benzyl(methyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888866
butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
CID 143139786
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
CID 21018848
(2S)-3-[4-[butyl(cyanomethyl)carbamoyl]oxyphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 89149371
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[(2-chlorobenzoyl)amino]-3-ethoxypropanoic acid
CID 70817327
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[3-(isocyanomethyl)-6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxyphenyl]propanoic acid
CID 59916096

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid (CID 143139793) is 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OC(=C2CCC2)N2CCCCC2)cc1)C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid?
The InChIKey is OSUZGWHQEUWTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-22-10-3-2-9-21(22)24(30)28-23(26(31)32)17-18-11-13-20(14-12-18)33-25(19-7-6-8-19)29-15-4-1-5-16-29/h2-3,9-14,23H,1,4-8,15-17H2,(H,28,30)(H,31,32).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid?
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid has a molecular weight of 468.98 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143139793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).