3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid

C15H30N2O6S — CID 87635716

IUPAC3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid
SMILESCC(=O)NC(CCS(=O)(=O)O)CC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O6S/c1-11(18)17-12(7-8-24(20,21)22)9-15(5,6)10-16-13(19)23-14(2,3)4/h12H,7-10H2,1-6H3,(H,16,19)(H,17,18)(H,20,21,22)
InChIKeyCCKOETGYHIQRPS-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.71
Rot. Bonds8

About 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid

3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid (PubChem CID 87635716) has the molecular formula C15H30N2O6S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid.

Molecular Properties

Compound Name3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid
PubChem CID87635716
Molecular FormulaC15H30N2O6S
Molecular Weight366.48 g/mol
Exact Mass366.18
IUPAC Name3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid
SMILESCC(=O)NC(CCS(=O)(=O)O)CC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O6S/c1-11(18)17-12(7-8-24(20,21)22)9-15(5,6)10-16-13(19)23-14(2,3)4/h12H,7-10H2,1-6H3,(H,16,19)(H,17,18)(H,20,21,22)
InChIKeyCCKOETGYHIQRPS-UHFFFAOYSA-N
XLogP1.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 150234677
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7019609
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate
CID 65142819
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid?
The IUPAC name of 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid (CID 87635716) is 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid.
What is the SMILES notation for 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid?
The canonical SMILES for 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid is CC(=O)NC(CCS(=O)(=O)O)CC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid?
The InChIKey is CCKOETGYHIQRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O6S/c1-11(18)17-12(7-8-24(20,21)22)9-15(5,6)10-16-13(19)23-14(2,3)4/h12H,7-10H2,1-6H3,(H,16,19)(H,17,18)(H,20,21,22).
What are the key properties of 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid?
3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid has a molecular weight of 366.48 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid is sourced from PubChem (CID 87635716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).