methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C22H40N4O8 — CID 54291378

IUPACmethyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCC/N=C(\N)NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O8/c1-20(2,3)32-17(28)25-16(23)24-13-11-12-14(15(27)31-10)26(18(29)33-21(4,5)6)19(30)34-22(7,8)9/h14H,11-13H2,1-10H3,(H3,23,24,25,28)/t14-/m0/s1
InChIKeyRXTCOYPUZFOXOA-AWEZNQCLSA-N
MW488.58 g/mol
LogP3.32
Rot. Bonds6

About methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 54291378) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID54291378
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Namemethyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCC/N=C(\N)NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O8/c1-20(2,3)32-17(28)25-16(23)24-13-11-12-14(15(27)31-10)26(18(29)33-21(4,5)6)19(30)34-22(7,8)9/h14H,11-13H2,1-10H3,(H3,23,24,25,28)/t14-/m0/s1
InChIKeyRXTCOYPUZFOXOA-AWEZNQCLSA-N
XLogP3.32
TPSA158.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 54291378) is methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is COC(=O)[C@H](CCC/N=C(\N)NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is RXTCOYPUZFOXOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-20(2,3)32-17(28)25-16(23)24-13-11-12-14(15(27)31-10)26(18(29)33-21(4,5)6)19(30)34-22(7,8)9/h14H,11-13H2,1-10H3,(H3,23,24,25,28)/t14-/m0/s1.
What are the key properties of methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 488.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 54291378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).