methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate

C22H33N3O5 — CID 54475654

IUPACmethyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NN1C(=O)OC(C)(C)C1C
InChIInChI=1S/C22H33N3O5/c1-14(2)12-18(20(27)29-6)23-19(26)17(13-16-10-8-7-9-11-16)24-25-15(3)22(4,5)30-21(25)28/h7-11,14-15,17-18,24H,12-13H2,1-6H3,(H,23,26)/t15?,17-,18-/m0/s1
InChIKeyXLJQHKKZAHQCBB-BEEDKBRMSA-N
MW419.52 g/mol
LogP2.43
Rot. Bonds9

About methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate (PubChem CID 54475654) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate
PubChem CID54475654
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NN1C(=O)OC(C)(C)C1C
InChIInChI=1S/C22H33N3O5/c1-14(2)12-18(20(27)29-6)23-19(26)17(13-16-10-8-7-9-11-16)24-25-15(3)22(4,5)30-21(25)28/h7-11,14-15,17-18,24H,12-13H2,1-6H3,(H,23,26)/t15?,17-,18-/m0/s1
InChIKeyXLJQHKKZAHQCBB-BEEDKBRMSA-N
XLogP2.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
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CID 92525609
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
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CID 159904050
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 148821257
methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 10740049
methyl (2S)-2-[[(2S)-2-[[(1S,2R)-2-[(1S)-2-amino-1-hydroxyethyl]cyclopropanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 10812032
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate (CID 54475654) is methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NN1C(=O)OC(C)(C)C1C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate?
The InChIKey is XLJQHKKZAHQCBB-BEEDKBRMSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-14(2)12-18(20(27)29-6)23-19(26)17(13-16-10-8-7-9-11-16)24-25-15(3)22(4,5)30-21(25)28/h7-11,14-15,17-18,24H,12-13H2,1-6H3,(H,23,26)/t15?,17-,18-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate has a molecular weight of 419.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 54475654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).