methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate

C21H33N3O5 — CID 59709769

IUPACmethyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-20(2,3)12-16(24-19(27)29-21(4,5)6)17(25)23-15(18(26)28-7)11-14-9-8-10-22-13-14/h8-10,13,15-16H,11-12H2,1-7H3,(H,23,25)(H,24,27)/t15-,16+/m0/s1
InChIKeyFLJJPDWTOCLMIT-JKSUJKDBSA-N
MW407.51 g/mol
LogP2.61
Rot. Bonds7

About methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate

methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 59709769) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID59709769
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-20(2,3)12-16(24-19(27)29-21(4,5)6)17(25)23-15(18(26)28-7)11-14-9-8-10-22-13-14/h8-10,13,15-16H,11-12H2,1-7H3,(H,23,25)(H,24,27)/t15-,16+/m0/s1
InChIKeyFLJJPDWTOCLMIT-JKSUJKDBSA-N
XLogP2.61
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458621
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate (CID 59709769) is methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](CC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is FLJJPDWTOCLMIT-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-20(2,3)12-16(24-19(27)29-21(4,5)6)17(25)23-15(18(26)28-7)11-14-9-8-10-22-13-14/h8-10,13,15-16H,11-12H2,1-7H3,(H,23,25)(H,24,27)/t15-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate?
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 407.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 59709769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).