(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid

C22H33N3O5 — CID 22874384

IUPAC(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
SMILESCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)O
InChIInChI=1S/C22H33N3O5/c1-2-3-4-8-11-18(21(27)19-15-23-12-13-25(19)22(28)29)14-20(26)24-30-16-17-9-6-5-7-10-17/h5-7,9-10,18-19,23H,2-4,8,11-16H2,1H3,(H,24,26)(H,28,29)/t18-,19+/m1/s1
InChIKeyHKPLFVIHDLXRHZ-MOPGFXCFSA-N
MW419.52 g/mol
LogP2.73
Rot. Bonds12

About (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid

(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid (PubChem CID 22874384) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
PubChem CID22874384
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
SMILESCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)O
InChIInChI=1S/C22H33N3O5/c1-2-3-4-8-11-18(21(27)19-15-23-12-13-25(19)22(28)29)14-20(26)24-30-16-17-9-6-5-7-10-17/h5-7,9-10,18-19,23H,2-4,8,11-16H2,1H3,(H,24,26)(H,28,29)/t18-,19+/m1/s1
InChIKeyHKPLFVIHDLXRHZ-MOPGFXCFSA-N
XLogP2.73
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
CID 56614053
(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
CID 151633612
(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid
CID 22874391
(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
CID 54409961
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
CID 10746669
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 135705270
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide
CID 54409944
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
benzyl 2-decyldodecanoate
CID 129279401
N-phenylmethoxyhexanamide
CID 60717350
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139990562
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid (CID 22874384) is (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid is CCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid?
The InChIKey is HKPLFVIHDLXRHZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-2-3-4-8-11-18(21(27)19-15-23-12-13-25(19)22(28)29)14-20(26)24-30-16-17-9-6-5-7-10-17/h5-7,9-10,18-19,23H,2-4,8,11-16H2,1H3,(H,24,26)(H,28,29)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid?
(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22874384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).