tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate

C24H45N3O6S — CID 118461632

IUPACtert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
SMILESCSCCCCCC(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H45N3O6S/c1-23(2,3)32-20(29)17-18(27(8)19(28)13-11-10-12-16-34-9)21(30)25-14-15-26(7)22(31)33-24(4,5)6/h18H,10-17H2,1-9H3,(H,25,30)/t18-/m0/s1
InChIKeyULLAVTMBPCXSBM-SFHVURJKSA-N
MW503.71 g/mol
LogP3.45
Rot. Bonds13

About tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate

tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate (PubChem CID 118461632) has the molecular formula C24H45N3O6S and a molecular weight of 503.71 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
PubChem CID118461632
Molecular FormulaC24H45N3O6S
Molecular Weight503.71 g/mol
Exact Mass503.30
IUPAC Nametert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
SMILESCSCCCCCC(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H45N3O6S/c1-23(2,3)32-20(29)17-18(27(8)19(28)13-11-10-12-16-34-9)21(30)25-14-15-26(7)22(31)33-24(4,5)6/h18H,10-17H2,1-9H3,(H,25,30)/t18-/m0/s1
InChIKeyULLAVTMBPCXSBM-SFHVURJKSA-N
XLogP3.45
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 157489130
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
CID 142314206
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
2-methylpropyl (3S)-3-(methylamino)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoate
CID 144603371
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-methyl-N-[2-(methylaminocarbamoylamino)ethyl]carbamate
CID 142912677
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate (CID 118461632) is tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate is CSCCCCCC(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate?
The InChIKey is ULLAVTMBPCXSBM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H45N3O6S/c1-23(2,3)32-20(29)17-18(27(8)19(28)13-11-10-12-16-34-9)21(30)25-14-15-26(7)22(31)33-24(4,5)6/h18H,10-17H2,1-9H3,(H,25,30)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate?
tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate has a molecular weight of 503.71 g/mol, XLogP of 3.45, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate is sourced from PubChem (CID 118461632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).