tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate

C27H37N3O5 — CID 68698097

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
SMILESCC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H37N3O5/c1-18(2)20-7-6-8-21(16-20)27(13-14-27)28-17-24(31)23(29-25(32)35-26(3,4)5)15-19-9-11-22(12-10-19)30(33)34/h6-12,16,18,23-24,28,31H,13-15,17H2,1-5H3,(H,29,32)/t23-,24+/m0/s1
InChIKeySZJGVNNTYPCZGZ-BJKOFHAPSA-N
MW483.61 g/mol
LogP4.79
Rot. Bonds10

About tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate (PubChem CID 68698097) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
PubChem CID68698097
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
SMILESCC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H37N3O5/c1-18(2)20-7-6-8-21(16-20)27(13-14-27)28-17-24(31)23(29-25(32)35-26(3,4)5)15-19-9-11-22(12-10-19)30(33)34/h6-12,16,18,23-24,28,31H,13-15,17H2,1-5H3,(H,29,32)/t23-,24+/m0/s1
InChIKeySZJGVNNTYPCZGZ-BJKOFHAPSA-N
XLogP4.79
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 10343106
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate
CID 143117053
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 160967111
3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 158686958
N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide
CID 68697925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate (CID 68698097) is tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate is CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate?
The InChIKey is SZJGVNNTYPCZGZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-18(2)20-7-6-8-21(16-20)27(13-14-27)28-17-24(31)23(29-25(32)35-26(3,4)5)15-19-9-11-22(12-10-19)30(33)34/h6-12,16,18,23-24,28,31H,13-15,17H2,1-5H3,(H,29,32)/t23-,24+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.79, 10 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-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 68698097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).