tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate

C21H32N2O6S — CID 59722480

IUPACtert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate
SMILESCC(C)CN(CC[C@@H](CO)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C21H32N2O6S/c1-15(2)13-23(10-8-17(14-24)22-20(25)29-21(3,4)5)30(26,27)18-6-7-19-16(12-18)9-11-28-19/h6-7,9,11-12,15,17,24H,8,10,13-14H2,1-5H3,(H,22,25)/t17-/m0/s1
InChIKeyFXVADXDRBURWAI-KRWDZBQOSA-N
MW440.56 g/mol
LogP3.36
Rot. Bonds9

About tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate (PubChem CID 59722480) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate
PubChem CID59722480
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Nametert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate
SMILESCC(C)CN(CC[C@@H](CO)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C21H32N2O6S/c1-15(2)13-23(10-8-17(14-24)22-20(25)29-21(3,4)5)30(26,27)18-6-7-19-16(12-18)9-11-28-19/h6-7,9,11-12,15,17,24H,8,10,13-14H2,1-5H3,(H,22,25)/t17-/m0/s1
InChIKeyFXVADXDRBURWAI-KRWDZBQOSA-N
XLogP3.36
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 157097099
[(2R)-1-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
CID 142824566
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
[4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 141132858
tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate
CID 145147487
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
CID 155119612
1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 158555091
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
N-(3-aminopropyl)-N-(2-methylpropyl)-4-oxochromene-6-sulfonamide
CID 89093773
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
CID 166124324
tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
CID 22144745
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate (CID 59722480) is tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate is CC(C)CN(CC[C@@H](CO)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate?
The InChIKey is FXVADXDRBURWAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-15(2)13-23(10-8-17(14-24)22-20(25)29-21(3,4)5)30(26,27)18-6-7-19-16(12-18)9-11-28-19/h6-7,9,11-12,15,17,24H,8,10,13-14H2,1-5H3,(H,22,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate has a molecular weight of 440.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59722480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).