tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate

C12H24N2O3S2 — CID 162302848

IUPACtert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate
SMILESCN(CC(=O)NC(C)(C)C(=O)OC(C)(C)C)C(S)S
InChIInChI=1S/C12H24N2O3S2/c1-11(2,3)17-9(16)12(4,5)13-8(15)7-14(6)10(18)19/h10,18-19H,7H2,1-6H3,(H,13,15)
InChIKeyZMFQLRWEACLBLC-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.30
Rot. Bonds5

About tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate

tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate (PubChem CID 162302848) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate
PubChem CID162302848
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Nametert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate
SMILESCN(CC(=O)NC(C)(C)C(=O)OC(C)(C)C)C(S)S
InChIInChI=1S/C12H24N2O3S2/c1-11(2,3)17-9(16)12(4,5)13-8(15)7-14(6)10(18)19/h10,18-19H,7H2,1-6H3,(H,13,15)
InChIKeyZMFQLRWEACLBLC-UHFFFAOYSA-N
XLogP1.30
TPSA58.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoate
CID 15689538
tert-butyl 2-methyl-2-(methylamino)propanoate
CID 20649466
tert-butyl 2-(chloroamino)-2-methylpropanoate
CID 88577457
methyl N,N-bis[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]carbamate
CID 123190583
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
CID 10649464
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
tert-butyl N-(2-hydrazinyl-2-oxoethyl)-N-methylcarbamate
CID 56698929
methyl 2-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]propanoate
CID 60841662
tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate
CID 158207133
tert-butyl 2-[carbamoyl(methyl)amino]acetate
CID 90191357
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate (CID 162302848) is tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate is CN(CC(=O)NC(C)(C)C(=O)OC(C)(C)C)C(S)S.
What is the InChIKey of tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate?
The InChIKey is ZMFQLRWEACLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-11(2,3)17-9(16)12(4,5)13-8(15)7-14(6)10(18)19/h10,18-19H,7H2,1-6H3,(H,13,15).
What are the key properties of tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate?
tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate has a molecular weight of 308.47 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[bis(sulfanyl)methyl-methylamino]acetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 162302848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).