2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

C27H34N2O7 — CID 143603300

IUPAC2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCN(C(=O)OCc2ccc(OCCCCO)cc2)CC1
InChIInChI=1S/C27H34N2O7/c30-16-4-5-17-35-23-10-8-21(9-11-23)19-36-27(34)29-14-12-22(13-15-29)25(31)28-24(26(32)33)18-20-6-2-1-3-7-20/h1-3,6-11,22,24,30H,4-5,12-19H2,(H,28,31)(H,32,33)
InChIKeyKXNAPVWLJWITCM-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.00
Rot. Bonds12

About 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 143603300) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID143603300
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCN(C(=O)OCc2ccc(OCCCCO)cc2)CC1
InChIInChI=1S/C27H34N2O7/c30-16-4-5-17-35-23-10-8-21(9-11-23)19-36-27(34)29-14-12-22(13-15-29)25(31)28-24(26(32)33)18-20-6-2-1-3-7-20/h1-3,6-11,22,24,30H,4-5,12-19H2,(H,28,31)(H,32,33)
InChIKeyKXNAPVWLJWITCM-UHFFFAOYSA-N
XLogP3.00
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
5-(diaminomethylideneamino)-2-[[4-methyl-2-[[3-phenyl-2-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
CID 3829991
benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate
CID 54293771
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 143603300) is 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C1CCN(C(=O)OCc2ccc(OCCCCO)cc2)CC1.
What is the InChIKey of 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is KXNAPVWLJWITCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c30-16-4-5-17-35-23-10-8-21(9-11-23)19-36-27(34)29-14-12-22(13-15-29)25(31)28-24(26(32)33)18-20-6-2-1-3-7-20/h1-3,6-11,22,24,30H,4-5,12-19H2,(H,28,31)(H,32,33).
What are the key properties of 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 498.58 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 143603300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).