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

C21H32N4O3 — CID 66777409

IUPACtert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCn1cc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C21H32N4O3/c1-5-25-15-17(13-23-25)12-22-14-19(26)18(11-16-9-7-6-8-10-16)24-20(27)28-21(2,3)4/h6-10,13,15,18-19,22,26H,5,11-12,14H2,1-4H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyKCNDSHPKLOXWBC-OALUTQOASA-N
MW388.51 g/mol
LogP2.49
Rot. Bonds9

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

tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 66777409) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID66777409
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCn1cc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C21H32N4O3/c1-5-25-15-17(13-23-25)12-22-14-19(26)18(11-16-9-7-6-8-10-16)24-20(27)28-21(2,3)4/h6-10,13,15,18-19,22,26H,5,11-12,14H2,1-4H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyKCNDSHPKLOXWBC-OALUTQOASA-N
XLogP2.49
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.49
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,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 66777409) is tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCn1cc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is KCNDSHPKLOXWBC-OALUTQOASA-N. The full InChI is InChI=1S/C21H32N4O3/c1-5-25-15-17(13-23-25)12-22-14-19(26)18(11-16-9-7-6-8-10-16)24-20(27)28-21(2,3)4/h6-10,13,15,18-19,22,26H,5,11-12,14H2,1-4H3,(H,24,27)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 66777409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).