3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid

C17H23N3O4 — CID 125118220

IUPAC3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
SMILESNC(=O)NCc1ccc(C(=O)N2CCCC[C@H]2CCC(=O)O)cc1
InChIInChI=1S/C17H23N3O4/c18-17(24)19-11-12-4-6-13(7-5-12)16(23)20-10-2-1-3-14(20)8-9-15(21)22/h4-7,14H,1-3,8-11H2,(H,21,22)(H3,18,19,24)/t14-/m0/s1
InChIKeyVPERTDLXYVXJSG-AWEZNQCLSA-N
MW333.39 g/mol
LogP1.71
Rot. Bonds6

About 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid (PubChem CID 125118220) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
PubChem CID125118220
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
SMILESNC(=O)NCc1ccc(C(=O)N2CCCC[C@H]2CCC(=O)O)cc1
InChIInChI=1S/C17H23N3O4/c18-17(24)19-11-12-4-6-13(7-5-12)16(23)20-10-2-1-3-14(20)8-9-15(21)22/h4-7,14H,1-3,8-11H2,(H,21,22)(H3,18,19,24)/t14-/m0/s1
InChIKeyVPERTDLXYVXJSG-AWEZNQCLSA-N
XLogP1.71
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 79029145
3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
CID 125118118
3-[1-[4-(phenylcarbamoyl)benzoyl]piperidin-2-yl]propanoic acid
CID 120536874
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
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[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
N-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 75393000
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[(2R)-1-(4-pyrazol-1-ylbenzoyl)piperidin-2-yl]propanoic acid
CID 124701383
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid (CID 125118220) is 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid is NC(=O)NCc1ccc(C(=O)N2CCCC[C@H]2CCC(=O)O)cc1.
What is the InChIKey of 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid?
The InChIKey is VPERTDLXYVXJSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c18-17(24)19-11-12-4-6-13(7-5-12)16(23)20-10-2-1-3-14(20)8-9-15(21)22/h4-7,14H,1-3,8-11H2,(H,21,22)(H3,18,19,24)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 125118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).