ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate

C18H32N4O7 — CID 134825280

IUPACethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H32N4O7/c1-7-28-14(25)10-19-12(23)8-20-16(26)15(11(2)3)22-13(24)9-21-17(27)29-18(4,5)6/h11,15H,7-10H2,1-6H3,(H,19,23)(H,20,26)(H,21,27)(H,22,24)/t15-/m0/s1
InChIKeyZLZXTIVSNPMFIX-HNNXBMFYSA-N
MW416.48 g/mol
LogP-0.55
Rot. Bonds10

About ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate

ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate (PubChem CID 134825280) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate
PubChem CID134825280
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Nameethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H32N4O7/c1-7-28-14(25)10-19-12(23)8-20-16(26)15(11(2)3)22-13(24)9-21-17(27)29-18(4,5)6/h11,15H,7-10H2,1-6H3,(H,19,23)(H,20,26)(H,21,27)(H,22,24)/t15-/m0/s1
InChIKeyZLZXTIVSNPMFIX-HNNXBMFYSA-N
XLogP-0.55
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid tert-butyl ester
CID 6610324
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
CID 7014901
tert-butyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 75381012
3-tert-Butoxy-2-(2-tert-butoxycarbonylamino-3-carbamoyl-propionylamino)-propionic acid tert-butyl ester
CID 646951
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 14135489
methyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoyl]amino]butanoate
CID 46226887
L-Alanine, N-(N-acetyl-L-valyl)-methyl ester
CID 143301
tert-Butyloxycarbonyl-aminoisobutyryl-valyl-aminoisobutyryl-aminoisobutyryl-valyl-valyl-valyl-aminoisobutyryl-valyl-aminoisobutyryl methyl ester
CID 194732
t-Butyloxycarbonyl-valyl-alanyl-leucyl-2-aminoisobutyryl-valyl-alanyl-leucyl-2-aminoisobutyryl methyl ester
CID 5487330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate (CID 134825280) is ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
The InChIKey is ZLZXTIVSNPMFIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-7-28-14(25)10-19-12(23)8-20-16(26)15(11(2)3)22-13(24)9-21-17(27)29-18(4,5)6/h11,15H,7-10H2,1-6H3,(H,19,23)(H,20,26)(H,21,27)(H,22,24)/t15-/m0/s1.
What are the key properties of ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate?
ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate has a molecular weight of 416.48 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 134825280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).