tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate

C27H47N3O6S — CID 11082109

IUPACtert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CC(C)C)[C@@H](O)CN[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(C)C)c(C)c1
InChIInChI=1S/C27H47N3O6S/c1-16(2)11-21(30-37(34,35)25-19(6)12-18(5)13-20(25)7)23(31)15-28-22(26(33)29-17(3)4)14-24(32)36-27(8,9)10/h12-13,16-17,21-23,28,30-31H,11,14-15H2,1-10H3,(H,29,33)/t21-,22+,23+/m1/s1
InChIKeyYDZDESJIQWUSIV-VJBWXMMDSA-N
MW541.76 g/mol
LogP2.88
Rot. Bonds13

About tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate

tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate (PubChem CID 11082109) has the molecular formula C27H47N3O6S and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate
PubChem CID11082109
Molecular FormulaC27H47N3O6S
Molecular Weight541.76 g/mol
Exact Mass541.32
IUPAC Nametert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CC(C)C)[C@@H](O)CN[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(C)C)c(C)c1
InChIInChI=1S/C27H47N3O6S/c1-16(2)11-21(30-37(34,35)25-19(6)12-18(5)13-20(25)7)23(31)15-28-22(26(33)29-17(3)4)14-24(32)36-27(8,9)10/h12-13,16-17,21-23,28,30-31H,11,14-15H2,1-10H3,(H,29,33)/t21-,22+,23+/m1/s1
InChIKeyYDZDESJIQWUSIV-VJBWXMMDSA-N
XLogP2.88
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate with MolForge

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Related Compounds

N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 10873927
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 11328197
2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20644736
(2S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-methylhexyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 70452359
2-oxo-N-propan-2-yl-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]acetamide
CID 17421400
(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813422
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid
CID 66886974
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate (CID 11082109) is tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate is Cc1cc(C)c(S(=O)(=O)N[C@H](CC(C)C)[C@@H](O)CN[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(C)C)c(C)c1.
What is the InChIKey of tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate?
The InChIKey is YDZDESJIQWUSIV-VJBWXMMDSA-N. The full InChI is InChI=1S/C27H47N3O6S/c1-16(2)11-21(30-37(34,35)25-19(6)12-18(5)13-20(25)7)23(31)15-28-22(26(33)29-17(3)4)14-24(32)36-27(8,9)10/h12-13,16-17,21-23,28,30-31H,11,14-15H2,1-10H3,(H,29,33)/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate?
tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate has a molecular weight of 541.76 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 11082109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).