2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid

C18H26N2O4 — CID 66566908

IUPAC2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
SMILESCC(C)N(C(=O)OCc1ccccc1)[C@H]1CCCN(CC(=O)O)C1
InChIInChI=1S/C18H26N2O4/c1-14(2)20(16-9-6-10-19(11-16)12-17(21)22)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyJETVSXKGJHMQAX-INIZCTEOSA-N
MW334.42 g/mol
LogP2.58
Rot. Bonds6

About 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid

2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid (PubChem CID 66566908) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
PubChem CID66566908
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
SMILESCC(C)N(C(=O)OCc1ccccc1)[C@H]1CCCN(CC(=O)O)C1
InChIInChI=1S/C18H26N2O4/c1-14(2)20(16-9-6-10-19(11-16)12-17(21)22)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyJETVSXKGJHMQAX-INIZCTEOSA-N
XLogP2.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
2-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66567287
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
CID 67548429
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
2-[(3S)-3-[benzyl(ethyl)amino]piperidin-1-yl]acetic acid
CID 66567272
benzyl N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-N-ethylcarbamate
CID 66566756
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid (CID 66566908) is 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid is CC(C)N(C(=O)OCc1ccccc1)[C@H]1CCCN(CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
The InChIKey is JETVSXKGJHMQAX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14(2)20(16-9-6-10-19(11-16)12-17(21)22)18(23)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid?
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid has a molecular weight of 334.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66566908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).