tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate

C25H39N3O5 — CID 90700069

IUPACtert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)C[C@H](N)C(=O)N(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H39N3O5/c1-18(2)14-21(26)22(29)28(24(31)32-17-19-10-7-6-8-11-19)16-20-12-9-13-27(15-20)23(30)33-25(3,4)5/h6-8,10-11,18,20-21H,9,12-17,26H2,1-5H3/t20?,21-/m0/s1
InChIKeyWQEYUIDZAGAQNP-LBAQZLPGSA-N
MW461.60 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate (PubChem CID 90700069) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate
PubChem CID90700069
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Nametert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)C[C@H](N)C(=O)N(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H39N3O5/c1-18(2)14-21(26)22(29)28(24(31)32-17-19-10-7-6-8-11-19)16-20-12-9-13-27(15-20)23(30)33-25(3,4)5/h6-8,10-11,18,20-21H,9,12-17,26H2,1-5H3/t20?,21-/m0/s1
InChIKeyWQEYUIDZAGAQNP-LBAQZLPGSA-N
XLogP4.17
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552198
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate (CID 90700069) is tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate is CC(C)C[C@H](N)C(=O)N(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is WQEYUIDZAGAQNP-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-18(2)14-21(26)22(29)28(24(31)32-17-19-10-7-6-8-11-19)16-20-12-9-13-27(15-20)23(30)33-25(3,4)5/h6-8,10-11,18,20-21H,9,12-17,26H2,1-5H3/t20?,21-/m0/s1.
What are the key properties of tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90700069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).