tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate

C20H30N4O3 — CID 69429534

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate
SMILESCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(26)23-17(10-15-8-6-5-7-9-15)18(25)13-21-11-16-12-22-24(4)14-16/h5-9,12,14,17-18,21,25H,10-11,13H2,1-4H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyDNCDTDICKKUTME-ZWKOTPCHSA-N
MW374.49 g/mol
LogP2.01
Rot. Bonds8

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69429534) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID69429534
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate
SMILESCn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(26)23-17(10-15-8-6-5-7-9-15)18(25)13-21-11-16-12-22-24(4)14-16/h5-9,12,14,17-18,21,25H,10-11,13H2,1-4H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyDNCDTDICKKUTME-ZWKOTPCHSA-N
XLogP2.01
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate (CID 69429534) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate is Cn1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is DNCDTDICKKUTME-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-20(2,3)27-19(26)23-17(10-15-8-6-5-7-9-15)18(25)13-21-11-16-12-22-24(4)14-16/h5-9,12,14,17-18,21,25H,10-11,13H2,1-4H3,(H,23,26)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 374.49 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69429534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).