methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate

C23H41N3O8 — CID 15382541

IUPACmethyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(C)(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H41N3O8/c1-13(2)11-15(25-21(31)34-22(5,6)7)17(27)26-23(8,20(30)33-10)19(29)24-16(12-14(3)4)18(28)32-9/h13-16H,11-12H2,1-10H3,(H,24,29)(H,25,31)(H,26,27)/t15-,16-,23?/m0/s1
InChIKeyRYAGKCLYFGOCQS-XCUTYXLRSA-N
MW487.59 g/mol
LogP1.68
Rot. Bonds11

About methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate (PubChem CID 15382541) has the molecular formula C23H41N3O8 and a molecular weight of 487.59 g/mol. Its IUPAC name is methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate
PubChem CID15382541
Molecular FormulaC23H41N3O8
Molecular Weight487.59 g/mol
Exact Mass487.29
IUPAC Namemethyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(C)(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H41N3O8/c1-13(2)11-15(25-21(31)34-22(5,6)7)17(27)26-23(8,20(30)33-10)19(29)24-16(12-14(3)4)18(28)32-9/h13-16H,11-12H2,1-10H3,(H,24,29)(H,25,31)(H,26,27)/t15-,16-,23?/m0/s1
InChIKeyRYAGKCLYFGOCQS-XCUTYXLRSA-N
XLogP1.68
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 132530910
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[2-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 46895723
methyl 2-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 102234356
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-5,5,5-trichloro-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 129252756
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate (CID 15382541) is methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(C)(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate?
The InChIKey is RYAGKCLYFGOCQS-XCUTYXLRSA-N. The full InChI is InChI=1S/C23H41N3O8/c1-13(2)11-15(25-21(31)34-22(5,6)7)17(27)26-23(8,20(30)33-10)19(29)24-16(12-14(3)4)18(28)32-9/h13-16H,11-12H2,1-10H3,(H,24,29)(H,25,31)(H,26,27)/t15-,16-,23?/m0/s1.
What are the key properties of methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate has a molecular weight of 487.59 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-methoxy-2-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 15382541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).