tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C23H38N2O3 — CID 69358517

IUPACtert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCC1(NC[C@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H38N2O3/c1-5-23(14-10-7-11-15-23)24-17-20(26)19(16-18-12-8-6-9-13-18)25(21(27)28)22(2,3)4/h6,8-9,12-13,19-20,24,26H,5,7,10-11,14-17H2,1-4H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyTYNDMHURZPOVBL-PMACEKPBSA-N
MW390.57 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69358517) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID69358517
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Nametert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCC1(NC[C@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)CCCCC1
InChIInChI=1S/C23H38N2O3/c1-5-23(14-10-7-11-15-23)24-17-20(26)19(16-18-12-8-6-9-13-18)25(21(27)28)22(2,3)4/h6,8-9,12-13,19-20,24,26H,5,7,10-11,14-17H2,1-4H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyTYNDMHURZPOVBL-PMACEKPBSA-N
XLogP4.44
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methylbutyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360311
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-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361886
tert-butyl-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361888
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
(2R,3S)-3-amino-1-[(1-ethylcyclohexyl)amino]-4-phenylbutan-2-ol;dihydrochloride
CID 69361540
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 91340107
[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 69358517) is tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCC1(NC[C@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is TYNDMHURZPOVBL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-5-23(14-10-7-11-15-23)24-17-20(26)19(16-18-12-8-6-9-13-18)25(21(27)28)22(2,3)4/h6,8-9,12-13,19-20,24,26H,5,7,10-11,14-17H2,1-4H3,(H,27,28)/t19-,20-/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 390.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69358517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).