methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate

C25H34N2O5 — CID 54206239

IUPACmethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C25H34N2O5/c1-7-16(2)21(27-24(30)32-25(3,4)5)22(28)26-20(23(29)31-6)15-17-12-13-18-10-8-9-11-19(18)14-17/h8-14,16,20-21H,7,15H2,1-6H3,(H,26,28)(H,27,30)/t16-,20-,21-/m0/s1
InChIKeyPSRFHWXIHLZZJZ-NDXORKPFSA-N
MW442.56 g/mol
LogP3.98
Rot. Bonds8

About methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate

methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate (PubChem CID 54206239) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
PubChem CID54206239
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C25H34N2O5/c1-7-16(2)21(27-24(30)32-25(3,4)5)22(28)26-20(23(29)31-6)15-17-12-13-18-10-8-9-11-19(18)14-17/h8-14,16,20-21H,7,15H2,1-6H3,(H,26,28)(H,27,30)/t16-,20-,21-/m0/s1
InChIKeyPSRFHWXIHLZZJZ-NDXORKPFSA-N
XLogP3.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
CID 102386415
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
methyl (2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 10556680
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 94864160
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate (CID 54206239) is methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate?
The InChIKey is PSRFHWXIHLZZJZ-NDXORKPFSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-7-16(2)21(27-24(30)32-25(3,4)5)22(28)26-20(23(29)31-6)15-17-12-13-18-10-8-9-11-19(18)14-17/h8-14,16,20-21H,7,15H2,1-6H3,(H,26,28)(H,27,30)/t16-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate?
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate has a molecular weight of 442.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 54206239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).