methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate

C22H32N4O8 — CID 165367167

IUPACmethyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O8/c1-14(18(28)23-12-17(27)32-5)25-19(29)16(26-21(31)34-22(2,3)4)11-24-20(30)33-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,23,28)(H,24,30)(H,25,29)(H,26,31)/t14-,16-/m0/s1
InChIKeyZOSNGULYIDUCTM-HOCLYGCPSA-N
MW480.52 g/mol
LogP0.60
Rot. Bonds10

About methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate (PubChem CID 165367167) has the molecular formula C22H32N4O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
PubChem CID165367167
Molecular FormulaC22H32N4O8
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O8/c1-14(18(28)23-12-17(27)32-5)25-19(29)16(26-21(31)34-22(2,3)4)11-24-20(30)33-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,23,28)(H,24,30)(H,25,29)(H,26,31)/t14-,16-/m0/s1
InChIKeyZOSNGULYIDUCTM-HOCLYGCPSA-N
XLogP0.60
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate with MolForge

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Related Compounds

benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
CID 11561288
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
methyl 2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]sulfanylpropanoyl]amino]acetate
CID 56602103
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate (CID 165367167) is methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate?
The InChIKey is ZOSNGULYIDUCTM-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H32N4O8/c1-14(18(28)23-12-17(27)32-5)25-19(29)16(26-21(31)34-22(2,3)4)11-24-20(30)33-13-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,23,28)(H,24,30)(H,25,29)(H,26,31)/t14-,16-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate has a molecular weight of 480.52 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 165367167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).