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

C17H25N3O5 — CID 102396620

IUPACmethyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-11-18-15(22)20-13(14(21)24-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,19,23)(H2,18,20,22)/t13-/m0/s1
InChIKeyCHDIUPFUJGQTSU-ZDUSSCGKSA-N
MW351.40 g/mol
LogP1.55
Rot. Bonds6

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

methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 102396620) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID102396620
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-11-18-15(22)20-13(14(21)24-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,19,23)(H2,18,20,22)/t13-/m0/s1
InChIKeyCHDIUPFUJGQTSU-ZDUSSCGKSA-N
XLogP1.55
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
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
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
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-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate (CID 102396620) is methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is CHDIUPFUJGQTSU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-11-18-15(22)20-13(14(21)24-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,19,23)(H2,18,20,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 351.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 102396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).