tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate

C25H31ClN2O4 — CID 139568983

IUPACtert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)Cc1ccc(O)cc1Cl
InChIInChI=1S/C25H31ClN2O4/c1-24(2,3)32-23(31)28-18(12-16-10-11-19(29)13-21(16)26)15-27-22(30)20-14-25(20,4)17-8-6-5-7-9-17/h5-11,13,18,20,29H,12,14-15H2,1-4H3,(H,27,30)(H,28,31)/t18-,20-,25-/m0/s1
InChIKeyNDXQJXVEPLLXSZ-KHOMTPLRSA-N
MW458.99 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate (PubChem CID 139568983) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate
PubChem CID139568983
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Nametert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)Cc1ccc(O)cc1Cl
InChIInChI=1S/C25H31ClN2O4/c1-24(2,3)32-23(31)28-18(12-16-10-11-19(29)13-21(16)26)15-27-22(30)20-14-25(20,4)17-8-6-5-7-9-17/h5-11,13,18,20,29H,12,14-15H2,1-4H3,(H,27,30)(H,28,31)/t18-,20-,25-/m0/s1
InChIKeyNDXQJXVEPLLXSZ-KHOMTPLRSA-N
XLogP4.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
CID 139568859
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl (2R)-2-(3-hydroxyphenyl)-2-methylcyclopropane-1-carboxylate
CID 142258747
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
CID 139561746
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylamino]propanoic acid
CID 101484117
[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate (CID 139568983) is tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)Cc1ccc(O)cc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate?
The InChIKey is NDXQJXVEPLLXSZ-KHOMTPLRSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-24(2,3)32-23(31)28-18(12-16-10-11-19(29)13-21(16)26)15-27-22(30)20-14-25(20,4)17-8-6-5-7-9-17/h5-11,13,18,20,29H,12,14-15H2,1-4H3,(H,27,30)(H,28,31)/t18-,20-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate has a molecular weight of 458.99 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-chloro-4-hydroxyphenyl)-3-[[(1R,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 139568983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).