(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid

C18H24N2O6 — CID 91024830

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
SMILESO=C(N[C@@H](CC(C(=O)O)N1CCCCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H24N2O6/c21-16(22)14(11-15(17(23)24)20-9-5-2-6-10-20)19-18(25)26-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,19,25)(H,21,22)(H,23,24)/t14-,15?/m0/s1
InChIKeyKNSYPKZGDHJPKL-MLCCFXAWSA-N
MW364.40 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid

(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid (PubChem CID 91024830) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
PubChem CID91024830
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
SMILESO=C(N[C@@H](CC(C(=O)O)N1CCCCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H24N2O6/c21-16(22)14(11-15(17(23)24)20-9-5-2-6-10-20)19-18(25)26-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,19,25)(H,21,22)(H,23,24)/t14-,15?/m0/s1
InChIKeyKNSYPKZGDHJPKL-MLCCFXAWSA-N
XLogP1.70
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
CID 174501660
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid (CID 91024830) is (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid is O=C(N[C@@H](CC(C(=O)O)N1CCCCC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid?
The InChIKey is KNSYPKZGDHJPKL-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H24N2O6/c21-16(22)14(11-15(17(23)24)20-9-5-2-6-10-20)19-18(25)26-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,19,25)(H,21,22)(H,23,24)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid?
(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid has a molecular weight of 364.40 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid is sourced from PubChem (CID 91024830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).