tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid

C25H41N3O4 — CID 140535858

IUPACtert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCCCC(C)N1C(=O)[C@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)NC1C(C)C
InChIInChI=1S/C25H41N3O4/c1-8-12-17(4)27-22(16(2)3)26-20(23(27)30)21(29)19(15-18-13-10-9-11-14-18)28(24(31)32)25(5,6)7/h9-11,13-14,16-17,19-22,26,29H,8,12,15H2,1-7H3,(H,31,32)/t17?,19-,20-,21-,22?/m0/s1
InChIKeyBCHZQRXCWUVRKE-BEIKLPRESA-N
MW447.62 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid

tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid (PubChem CID 140535858) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
PubChem CID140535858
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCCCC(C)N1C(=O)[C@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)NC1C(C)C
InChIInChI=1S/C25H41N3O4/c1-8-12-17(4)27-22(16(2)3)26-20(23(27)30)21(29)19(15-18-13-10-9-11-14-18)28(24(31)32)25(5,6)7/h9-11,13-14,16-17,19-22,26,29H,8,12,15H2,1-7H3,(H,31,32)/t17?,19-,20-,21-,22?/m0/s1
InChIKeyBCHZQRXCWUVRKE-BEIKLPRESA-N
XLogP3.71
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
CID 91217634
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
3-pentan-2-yl-2,5-di(propan-2-yl)imidazolidin-4-one
CID 83238814
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
CID 67333217
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
CID 16730782
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid (CID 140535858) is tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid is CCCC(C)N1C(=O)[C@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)NC1C(C)C.
What is the InChIKey of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is BCHZQRXCWUVRKE-BEIKLPRESA-N. The full InChI is InChI=1S/C25H41N3O4/c1-8-12-17(4)27-22(16(2)3)26-20(23(27)30)21(29)19(15-18-13-10-9-11-14-18)28(24(31)32)25(5,6)7/h9-11,13-14,16-17,19-22,26,29H,8,12,15H2,1-7H3,(H,31,32)/t17?,19-,20-,21-,22?/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 447.62 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 140535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).