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

C18H34N2O5 — CID 10522401

IUPACethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCCCN(CC(=O)OCC)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H34N2O5/c1-8-10-11-20(12-14(21)24-9-2)16(22)15(13(3)4)19-17(23)25-18(5,6)7/h13,15H,8-12H2,1-7H3,(H,19,23)/t15-/m0/s1
InChIKeyAUEJFQOZHSZHIV-HNNXBMFYSA-N
MW358.48 g/mol
LogP2.73
Rot. Bonds9

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

ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (PubChem CID 10522401) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
PubChem CID10522401
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nameethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCCCN(CC(=O)OCC)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H34N2O5/c1-8-10-11-20(12-14(21)24-9-2)16(22)15(13(3)4)19-17(23)25-18(5,6)7/h13,15H,8-12H2,1-7H3,(H,19,23)/t15-/m0/s1
InChIKeyAUEJFQOZHSZHIV-HNNXBMFYSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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
Ethyl 2-[2-(tert-butoxycarbonylamino)hexadecyl-(2-ethoxy-2-oxo-ethyl)amino]acetate
CID 44322198
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-alanyl-aminoisobutyryl-alanyl methyl ester
CID 194429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (CID 10522401) is ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is CCCCN(CC(=O)OCC)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The InChIKey is AUEJFQOZHSZHIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-8-10-11-20(12-14(21)24-9-2)16(22)15(13(3)4)19-17(23)25-18(5,6)7/h13,15H,8-12H2,1-7H3,(H,19,23)/t15-/m0/s1.
What are the key properties of ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate has a molecular weight of 358.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 10522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).