methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate

C22H33N3O4 — CID 15342195

IUPACmethyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(C#N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O4/c1-15(2)12-18(20(26)28-6)24-19(14-23)17(13-16-10-8-7-9-11-16)25-21(27)29-22(3,4)5/h7-11,15,17-19,24H,12-13H2,1-6H3,(H,25,27)/t17-,18-,19?/m0/s1
InChIKeyPIKROJCNMNBVML-ADUPEVMXSA-N
MW403.52 g/mol
LogP3.19
Rot. Bonds9

About methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate (PubChem CID 15342195) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate
PubChem CID15342195
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Namemethyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(C#N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O4/c1-15(2)12-18(20(26)28-6)24-19(14-23)17(13-16-10-8-7-9-11-16)25-21(27)29-22(3,4)5/h7-11,15,17-19,24H,12-13H2,1-6H3,(H,25,27)/t17-,18-,19?/m0/s1
InChIKeyPIKROJCNMNBVML-ADUPEVMXSA-N
XLogP3.19
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate (CID 15342195) is methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(C#N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate?
The InChIKey is PIKROJCNMNBVML-ADUPEVMXSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15(2)12-18(20(26)28-6)24-19(14-23)17(13-16-10-8-7-9-11-16)25-21(27)29-22(3,4)5/h7-11,15,17-19,24H,12-13H2,1-6H3,(H,25,27)/t17-,18-,19?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate has a molecular weight of 403.52 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-4-methylpentanoate is sourced from PubChem (CID 15342195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).