(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid

C17H22N2O5 — CID 70003305

IUPAC(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H22N2O5/c20-15(21)11-14(16(22)19-9-5-2-6-10-19)18-17(23)24-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,23)(H,20,21)/t14-/m0/s1
InChIKeyIMWXVPNAWPBFQT-AWEZNQCLSA-N
MW334.37 g/mol
LogP1.77
Rot. Bonds6

About (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid (PubChem CID 70003305) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
PubChem CID70003305
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H22N2O5/c20-15(21)11-14(16(22)19-9-5-2-6-10-19)18-17(23)24-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,23)(H,20,21)/t14-/m0/s1
InChIKeyIMWXVPNAWPBFQT-AWEZNQCLSA-N
XLogP1.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456
(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
CID 91024830
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid?
The IUPAC name of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid (CID 70003305) is (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid?
The InChIKey is IMWXVPNAWPBFQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-15(21)11-14(16(22)19-9-5-2-6-10-19)18-17(23)24-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,23)(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid?
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 70003305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).