[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C19H32N2O5S — CID 22969280

IUPAC[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H32N2O5S/c1-14(2)12-21(27(25,26)19(3,4)5)13-17(22)16(20-18(23)24)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyAWLAWFZOBCHWPW-DLBZAZTESA-N
MW400.54 g/mol
LogP2.31
Rot. Bonds9

About [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 22969280) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID22969280
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H32N2O5S/c1-14(2)12-21(27(25,26)19(3,4)5)13-17(22)16(20-18(23)24)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyAWLAWFZOBCHWPW-DLBZAZTESA-N
XLogP2.31
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87508645
[4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 141132858
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
CID 59890703
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59886305
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 22969280) is [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)C(C)(C)C.
What is the InChIKey of [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is AWLAWFZOBCHWPW-DLBZAZTESA-N. The full InChI is InChI=1S/C19H32N2O5S/c1-14(2)12-21(27(25,26)19(3,4)5)13-17(22)16(20-18(23)24)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 400.54 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 22969280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).