[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid

C18H31N3O6S2 — CID 118113330

IUPAC[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(C)(=O)=O
InChIInChI=1S/C18H31N3O6S2/c1-18(2,3)27-17(24)20-14(8-5-6-10-19-16(22)23)12-21(29(4,25)26)13-15-9-7-11-28-15/h7,9,11,14,19H,5-6,8,10,12-13H2,1-4H3,(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyUDKQKNRKFAGCFM-AWEZNQCLSA-N
MW449.60 g/mol
LogP2.84
Rot. Bonds11

About [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid

[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid (PubChem CID 118113330) has the molecular formula C18H31N3O6S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
PubChem CID118113330
Molecular FormulaC18H31N3O6S2
Molecular Weight449.60 g/mol
Exact Mass449.17
IUPAC Name[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(C)(=O)=O
InChIInChI=1S/C18H31N3O6S2/c1-18(2,3)27-17(24)20-14(8-5-6-10-19-16(22)23)12-21(29(4,25)26)13-15-9-7-11-28-15/h7,9,11,14,19H,5-6,8,10,12-13H2,1-4H3,(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyUDKQKNRKFAGCFM-AWEZNQCLSA-N
XLogP2.84
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate
CID 123660202
tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate
CID 146373739
tert-Butyl ((phenylsulfonyl)(thiophen-2-yl)methyl)carbamate
CID 23730656
tert-butyl N-[(1S,2S)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46187556
tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate
CID 101396597
tert-butyl N-[[(2S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-2-yl]methyl]carbamate
CID 129460202
tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate
CID 129460531
tert-butyl N-[(1S)-1-thiophen-2-ylbutyl]carbamate
CID 134949716
tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate
CID 104955563
tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylpropylamino)propyl]carbamate
CID 107257371
tert-butyl N-{2-amino-1-[5-(trifluoromethyl)thiophen-2-yl]ethyl}carbamate
CID 165673021

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid?
The IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid (CID 118113330) is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid?
The canonical SMILES for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(C)(=O)=O.
What is the InChIKey of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid?
The InChIKey is UDKQKNRKFAGCFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31N3O6S2/c1-18(2,3)27-17(24)20-14(8-5-6-10-19-16(22)23)12-21(29(4,25)26)13-15-9-7-11-28-15/h7,9,11,14,19H,5-6,8,10,12-13H2,1-4H3,(H,20,24)(H,22,23)/t14-/m0/s1.
What are the key properties of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid?
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid has a molecular weight of 449.60 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methylsulfonyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid is sourced from PubChem (CID 118113330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).