[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate

C15H30N2O7S — CID 118446400

IUPAC[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCCCCOC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C15H30N2O7S/c1-6-7-10-22-14(19)17-12(11-23-25(5,20)21)8-9-16-13(18)24-15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyCOCSRPUUVHDBGP-LBPRGKRZSA-N
MW382.48 g/mol
LogP1.77
Rot. Bonds10

About [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate

[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (PubChem CID 118446400) has the molecular formula C15H30N2O7S and a molecular weight of 382.48 g/mol. Its IUPAC name is [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
PubChem CID118446400
Molecular FormulaC15H30N2O7S
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Name[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCCCCOC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C15H30N2O7S/c1-6-7-10-22-14(19)17-12(11-23-25(5,20)21)8-9-16-13(18)24-15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyCOCSRPUUVHDBGP-LBPRGKRZSA-N
XLogP1.77
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 163576586
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The IUPAC name of [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (CID 118446400) is [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is CCCCOC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)COS(C)(=O)=O.
What is the InChIKey of [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The InChIKey is COCSRPUUVHDBGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H30N2O7S/c1-6-7-10-22-14(19)17-12(11-23-25(5,20)21)8-9-16-13(18)24-15(2,3)4/h12H,6-11H2,1-5H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate has a molecular weight of 382.48 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is sourced from PubChem (CID 118446400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).