methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C17H26N2O7 — CID 89415235

IUPACmethyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESC#CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H26N2O7/c1-7-8-12(15(22)25-6)18-14(21)11(9-10-13(20)24-5)19-16(23)26-17(2,3)4/h1,11-12H,8-10H2,2-6H3,(H,18,21)(H,19,23)/t11-,12-/m0/s1
InChIKeyJJMHNFWINZXTRT-RYUDHWBXSA-N
MW370.40 g/mol
LogP0.51
Rot. Bonds8

About methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 89415235) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID89415235
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namemethyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESC#CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H26N2O7/c1-7-8-12(15(22)25-6)18-14(21)11(9-10-13(20)24-5)19-16(23)26-17(2,3)4/h1,11-12H,8-10H2,2-6H3,(H,18,21)(H,19,23)/t11-,12-/m0/s1
InChIKeyJJMHNFWINZXTRT-RYUDHWBXSA-N
XLogP0.51
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(prop-2-ynylamino)pentanoate
CID 102364781
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
CID 21143109
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 13190103
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 131737339
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynylselanylpropanoate
CID 177417865
methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 68630252

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 89415235) is methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is C#CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is JJMHNFWINZXTRT-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-7-8-12(15(22)25-6)18-14(21)11(9-10-13(20)24-5)19-16(23)26-17(2,3)4/h1,11-12H,8-10H2,2-6H3,(H,18,21)(H,19,23)/t11-,12-/m0/s1.
What are the key properties of methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 370.40 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 89415235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).