[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C28H40N2O8S — CID 69312561

IUPAC[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCC(CCC1(C)OCCO1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H40N2O8S/c1-4-21(14-15-28(2)37-16-17-38-28)19-30(39(34,35)24-12-10-23(36-3)11-13-24)20-26(31)25(29-27(32)33)18-22-8-6-5-7-9-22/h5-13,21,25-26,29,31H,4,14-20H2,1-3H3,(H,32,33)/t21?,25-,26-/m0/s1
InChIKeyWPRTYKWYJLLSHF-RMFXBNNXSA-N
MW564.70 g/mol
LogP3.50
Rot. Bonds15

About [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69312561) has the molecular formula C28H40N2O8S and a molecular weight of 564.70 g/mol. Its IUPAC name is [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID69312561
Molecular FormulaC28H40N2O8S
Molecular Weight564.70 g/mol
Exact Mass564.25
IUPAC Name[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCCC(CCC1(C)OCCO1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H40N2O8S/c1-4-21(14-15-28(2)37-16-17-38-28)19-30(39(34,35)24-12-10-23(36-3)11-13-24)20-26(31)25(29-27(32)33)18-22-8-6-5-7-9-22/h5-13,21,25-26,29,31H,4,14-20H2,1-3H3,(H,32,33)/t21?,25-,26-/m0/s1
InChIKeyWPRTYKWYJLLSHF-RMFXBNNXSA-N
XLogP3.50
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 59973781
[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145484303
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985346
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
CID 44581977
[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289187
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57375158
(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 53238692
(5R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CID 70286314

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 69312561) is [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCC(CCC1(C)OCCO1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is WPRTYKWYJLLSHF-RMFXBNNXSA-N. The full InChI is InChI=1S/C28H40N2O8S/c1-4-21(14-15-28(2)37-16-17-38-28)19-30(39(34,35)24-12-10-23(36-3)11-13-24)20-26(31)25(29-27(32)33)18-22-8-6-5-7-9-22/h5-13,21,25-26,29,31H,4,14-20H2,1-3H3,(H,32,33)/t21?,25-,26-/m0/s1.
What are the key properties of [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 564.70 g/mol, XLogP of 3.50, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69312561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).