(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid

C18H27N3O4 — CID 97196936

IUPAC(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid
SMILESCCCCNC(=O)Nc1ccc([C@@H](C(=O)O)N2CCC(O)CC2)cc1
InChIInChI=1S/C18H27N3O4/c1-2-3-10-19-18(25)20-14-6-4-13(5-7-14)16(17(23)24)21-11-8-15(22)9-12-21/h4-7,15-16,22H,2-3,8-12H2,1H3,(H,23,24)(H2,19,20,25)/t16-/m0/s1
InChIKeyHLNWNSVCAIFETQ-INIZCTEOSA-N
MW349.43 g/mol
LogP2.19
Rot. Bonds7

About (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid

(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid (PubChem CID 97196936) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid
PubChem CID97196936
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid
SMILESCCCCNC(=O)Nc1ccc([C@@H](C(=O)O)N2CCC(O)CC2)cc1
InChIInChI=1S/C18H27N3O4/c1-2-3-10-19-18(25)20-14-6-4-13(5-7-14)16(17(23)24)21-11-8-15(22)9-12-21/h4-7,15-16,22H,2-3,8-12H2,1H3,(H,23,24)(H2,19,20,25)/t16-/m0/s1
InChIKeyHLNWNSVCAIFETQ-INIZCTEOSA-N
XLogP2.19
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-butylurea
CID 28785616
1-dodecyl-3-phenylurea
CID 3697946
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
4-(butylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180623
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-[4-(1-hydroxyethyl)phenyl]-3-(3-propoxypropyl)urea
CID 82946717
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
(2R)-N-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 29440121
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid
CID 136550246
1-ethyl-3-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]phenyl]urea
CID 121061896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid?
The IUPAC name of (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid (CID 97196936) is (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid is CCCCNC(=O)Nc1ccc([C@@H](C(=O)O)N2CCC(O)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid?
The InChIKey is HLNWNSVCAIFETQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-3-10-19-18(25)20-14-6-4-13(5-7-14)16(17(23)24)21-11-8-15(22)9-12-21/h4-7,15-16,22H,2-3,8-12H2,1H3,(H,23,24)(H2,19,20,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid?
(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid has a molecular weight of 349.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid is sourced from PubChem (CID 97196936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).