methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

C20H30N2O5 — CID 14521608

IUPACmethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H30N2O5/c1-13(2)16(22-19(25)27-20(3,4)5)17(23)21-15(18(24)26-6)12-14-10-8-7-9-11-14/h7-11,13,15-16H,12H2,1-6H3,(H,21,23)(H,22,25)/t15-,16-/m0/s1
InChIKeyVVTQXNCFAHBZEU-HOTGVXAUSA-N
MW378.47 g/mol
LogP2.44
Rot. Bonds7

About methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 14521608) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
PubChem CID14521608
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Namemethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H30N2O5/c1-13(2)16(22-19(25)27-20(3,4)5)17(23)21-15(18(24)26-6)12-14-10-8-7-9-11-14/h7-11,13,15-16H,12H2,1-6H3,(H,21,23)(H,22,25)/t15-,16-/m0/s1
InChIKeyVVTQXNCFAHBZEU-HOTGVXAUSA-N
XLogP2.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate (CID 14521608) is methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is VVTQXNCFAHBZEU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-13(2)16(22-19(25)27-20(3,4)5)17(23)21-15(18(24)26-6)12-14-10-8-7-9-11-14/h7-11,13,15-16H,12H2,1-6H3,(H,21,23)(H,22,25)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 378.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14521608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).