methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate

C15H29N3O8S — CID 59028983

IUPACmethyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
SMILESCCOC(=O)N[C@@H](CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H29N3O8S/c1-6-25-13(20)17-11(12(19)24-5)9-7-8-10-16-27(22,23)18-14(21)26-15(2,3)4/h11,16H,6-10H2,1-5H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyLDOYPIKNXHABBO-NSHDSACASA-N
MW411.48 g/mol
LogP0.80
Rot. Bonds10

About methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate

methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate (PubChem CID 59028983) has the molecular formula C15H29N3O8S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
PubChem CID59028983
Molecular FormulaC15H29N3O8S
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Namemethyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
SMILESCCOC(=O)N[C@@H](CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H29N3O8S/c1-6-25-13(20)17-11(12(19)24-5)9-7-8-10-16-27(22,23)18-14(21)26-15(2,3)4/h11,16H,6-10H2,1-5H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyLDOYPIKNXHABBO-NSHDSACASA-N
XLogP0.80
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate with MolForge

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Related Compounds

methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
methyl (2R)-5-[2-(ethoxycarbonylamino)ethyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166748655

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate?
The IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate (CID 59028983) is methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate is CCOC(=O)N[C@@H](CCCCNS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate?
The InChIKey is LDOYPIKNXHABBO-NSHDSACASA-N. The full InChI is InChI=1S/C15H29N3O8S/c1-6-25-13(20)17-11(12(19)24-5)9-7-8-10-16-27(22,23)18-14(21)26-15(2,3)4/h11,16H,6-10H2,1-5H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate?
methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate has a molecular weight of 411.48 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate is sourced from PubChem (CID 59028983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).