tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate

C26H41N3O5 — CID 56614053

IUPACtert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
SMILESCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N3O5/c1-5-6-7-11-14-21(17-23(30)28-33-19-20-12-9-8-10-13-20)24(31)22-18-27-15-16-29(22)25(32)34-26(2,3)4/h8-10,12-13,21-22,27H,5-7,11,14-19H2,1-4H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyLRIAVUYLZHBAPW-YADHBBJMSA-N
MW475.63 g/mol
LogP3.99
Rot. Bonds12

About tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate

tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate (PubChem CID 56614053) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
PubChem CID56614053
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
SMILESCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N3O5/c1-5-6-7-11-14-21(17-23(30)28-33-19-20-12-9-8-10-13-20)24(31)22-18-27-15-16-29(22)25(32)34-26(2,3)4/h8-10,12-13,21-22,27H,5-7,11,14-19H2,1-4H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyLRIAVUYLZHBAPW-YADHBBJMSA-N
XLogP3.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
CID 22874384
(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
CID 151633612
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
CID 10746669
(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
CID 54409961
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 135705270
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749763
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
CID 70296568

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate (CID 56614053) is tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate is CCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate?
The InChIKey is LRIAVUYLZHBAPW-YADHBBJMSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-5-6-7-11-14-21(17-23(30)28-33-19-20-12-9-8-10-13-20)24(31)22-18-27-15-16-29(22)25(32)34-26(2,3)4/h8-10,12-13,21-22,27H,5-7,11,14-19H2,1-4H3,(H,28,30)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 56614053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).