(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid

C21H24N2O5 — CID 97324282

IUPAC(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@](Cc1ccccc1)(NC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-21(20(26)27,12-15-6-3-2-4-7-15)22-18(24)16-8-5-10-23(13-16)19(25)17-9-11-28-14-17/h2-4,6-7,9,11,14,16H,5,8,10,12-13H2,1H3,(H,22,24)(H,26,27)/t16-,21-/m0/s1
InChIKeyYBWBZJKFWXZMLY-KKSFZXQISA-N
MW384.43 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid

(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 97324282) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID97324282
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@](Cc1ccccc1)(NC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-21(20(26)27,12-15-6-3-2-4-7-15)22-18(24)16-8-5-10-23(13-16)19(25)17-9-11-28-14-17/h2-4,6-7,9,11,14,16H,5,8,10,12-13H2,1H3,(H,22,24)(H,26,27)/t16-,21-/m0/s1
InChIKeyYBWBZJKFWXZMLY-KKSFZXQISA-N
XLogP2.33
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75469157
(2R)-2-[[(3S)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 97324277
(3S)-N-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 30830527
N-(2-benzylphenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46569506
2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199011
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
1-benzoyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110000883
(3R)-N-benzyl-1-[1-(furan-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 26393459
1-(furan-3-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
CID 42891354
1-(furan-3-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3620848
(3S)-1-(furan-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 30806067
N-ethyl-1-(furan-3-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 43054894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid (CID 97324282) is (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid is C[C@@](Cc1ccccc1)(NC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is YBWBZJKFWXZMLY-KKSFZXQISA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(20(26)27,12-15-6-3-2-4-7-15)22-18(24)16-8-5-10-23(13-16)19(25)17-9-11-28-14-17/h2-4,6-7,9,11,14,16H,5,8,10,12-13H2,1H3,(H,22,24)(H,26,27)/t16-,21-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid?
(2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 97324282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).