2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate

C21H34N4O9 — CID 101251806

IUPAC2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O9/c1-12(2)19(30)33-9-8-32-16(27)11-23-17(28)13(3)24-15(26)10-22-18(29)14(4)25-20(31)34-21(5,6)7/h13-14H,1,8-11H2,2-7H3,(H,22,29)(H,23,28)(H,24,26)(H,25,31)/t13-,14-/m0/s1
InChIKeyCSGUUYQUCDBBAL-KBPBESRZSA-N
MW486.52 g/mol
LogP-0.70
Rot. Bonds12

About 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 101251806) has the molecular formula C21H34N4O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID101251806
Molecular FormulaC21H34N4O9
Molecular Weight486.52 g/mol
Exact Mass486.23
IUPAC Name2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O9/c1-12(2)19(30)33-9-8-32-16(27)11-23-17(28)13(3)24-15(26)10-22-18(29)14(4)25-20(31)34-21(5,6)7/h13-14H,1,8-11H2,2-7H3,(H,22,29)(H,23,28)(H,24,26)(H,25,31)/t13-,14-/m0/s1
InChIKeyCSGUUYQUCDBBAL-KBPBESRZSA-N
XLogP-0.70
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 122369421
tert-butyl N-[1-(2-methylprop-2-enylamino)-1-oxopropan-2-yl]carbamate
CID 57088208
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 22025867
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102110832
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl N-[(2R)-1-oxo-1-[2-(2-propoxyethoxy)ethylamino]propan-2-yl]carbamate
CID 59067465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate (CID 101251806) is 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is CSGUUYQUCDBBAL-KBPBESRZSA-N. The full InChI is InChI=1S/C21H34N4O9/c1-12(2)19(30)33-9-8-32-16(27)11-23-17(28)13(3)24-15(26)10-22-18(29)14(4)25-20(31)34-21(5,6)7/h13-14H,1,8-11H2,2-7H3,(H,22,29)(H,23,28)(H,24,26)(H,25,31)/t13-,14-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 486.52 g/mol, XLogP of -0.70, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).