methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C21H39N3O7 — CID 170538910

IUPACmethyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O7/c1-20(2,3)30-16(25)12-11-14(22)17(26)24-15(18(27)29-7)10-8-9-13-23-19(28)31-21(4,5)6/h14-15H,8-13,22H2,1-7H3,(H,23,28)(H,24,26)/t14-,15-/m1/s1
InChIKeyDUVYQWLKUQFRDU-HUUCEWRRSA-N
MW445.56 g/mol
LogP1.79
Rot. Bonds11

About methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 170538910) has the molecular formula C21H39N3O7 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID170538910
Molecular FormulaC21H39N3O7
Molecular Weight445.56 g/mol
Exact Mass445.28
IUPAC Namemethyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O7/c1-20(2,3)30-16(25)12-11-14(22)17(26)24-15(18(27)29-7)10-8-9-13-23-19(28)31-21(4,5)6/h14-15H,8-13,22H2,1-7H3,(H,23,28)(H,24,26)/t14-,15-/m1/s1
InChIKeyDUVYQWLKUQFRDU-HUUCEWRRSA-N
XLogP1.79
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.79
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 (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

tert-butyl (4S)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 12944639
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
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 (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate
CID 167423905
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate
CID 170781222
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 166081975

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 170538910) is methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](N)CCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is DUVYQWLKUQFRDU-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H39N3O7/c1-20(2,3)30-16(25)12-11-14(22)17(26)24-15(18(27)29-7)10-8-9-13-23-19(28)31-21(4,5)6/h14-15H,8-13,22H2,1-7H3,(H,23,28)(H,24,26)/t14-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 445.56 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 170538910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).