tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate

C24H32N6O3 — CID 23382081

IUPACtert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(-n2cnnc2)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H32N6O3/c1-24(2,3)33-23(32)28-30(15-22(31)21(25)13-18-7-5-4-6-8-18)14-19-9-11-20(12-10-19)29-16-26-27-17-29/h4-12,16-17,21-22,31H,13-15,25H2,1-3H3,(H,28,32)/t21-,22-/m0/s1
InChIKeyDEGAYDBXLLMJNQ-VXKWHMMOSA-N
MW452.56 g/mol
LogP2.44
Rot. Bonds9

About tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate

tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate (PubChem CID 23382081) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
PubChem CID23382081
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Nametert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(-n2cnnc2)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H32N6O3/c1-24(2,3)33-23(32)28-30(15-22(31)21(25)13-18-7-5-4-6-8-18)14-19-9-11-20(12-10-19)29-16-26-27-17-29/h4-12,16-17,21-22,31H,13-15,25H2,1-3H3,(H,28,32)/t21-,22-/m0/s1
InChIKeyDEGAYDBXLLMJNQ-VXKWHMMOSA-N
XLogP2.44
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
CID 18426578
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
CID 22940485
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
CID 10840771
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 137398854
CID 89390063
CID 89390063
methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate (CID 23382081) is tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(-n2cnnc2)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate?
The InChIKey is DEGAYDBXLLMJNQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-24(2,3)33-23(32)28-30(15-22(31)21(25)13-18-7-5-4-6-8-18)14-19-9-11-20(12-10-19)29-16-26-27-17-29/h4-12,16-17,21-22,31H,13-15,25H2,1-3H3,(H,28,32)/t21-,22-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate?
tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate has a molecular weight of 452.56 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate is sourced from PubChem (CID 23382081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).