methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate

C16H29N3O6 — CID 13190103

IUPACmethyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIInChI=1S/C16H29N3O6/c1-9(2)12(19-15(23)25-16(3,4)5)14(22)18-10(13(17)21)7-8-11(20)24-6/h9-10,12H,7-8H2,1-6H3,(H2,17,21)(H,18,22)(H,19,23)/t10-,12+/m1/s1
InChIKeySQHVDDATLBXKKI-PWSUYJOCSA-N
MW359.42 g/mol
LogP0.46
Rot. Bonds8

About methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate

methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate (PubChem CID 13190103) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
PubChem CID13190103
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Namemethyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIInChI=1S/C16H29N3O6/c1-9(2)12(19-15(23)25-16(3,4)5)14(22)18-10(13(17)21)7-8-11(20)24-6/h9-10,12H,7-8H2,1-6H3,(H2,17,21)(H,18,22)(H,19,23)/t10-,12+/m1/s1
InChIKeySQHVDDATLBXKKI-PWSUYJOCSA-N
XLogP0.46
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl 5-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate
CID 147231463
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102590955
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 12012069
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102247378
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate (CID 13190103) is methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate is COC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O.
What is the InChIKey of methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate?
The InChIKey is SQHVDDATLBXKKI-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-9(2)12(19-15(23)25-16(3,4)5)14(22)18-10(13(17)21)7-8-11(20)24-6/h9-10,12H,7-8H2,1-6H3,(H2,17,21)(H,18,22)(H,19,23)/t10-,12+/m1/s1.
What are the key properties of methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate?
methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate has a molecular weight of 359.42 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 13190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).