benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

C21H30N4O7 — CID 175453126

IUPACbenzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N4O7/c1-21(2,3)32-20(30)25-13-18(28)24-12-17(27)23-11-16(26)22-10-9-19(29)31-14-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)(H,25,30)
InChIKeyHGYGIQUKUQLQTO-UHFFFAOYSA-N
MW450.49 g/mol
LogP-0.01
Rot. Bonds11

About benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 175453126) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
PubChem CID175453126
Molecular FormulaC21H30N4O7
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Namebenzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N4O7/c1-21(2,3)32-20(30)25-13-18(28)24-12-17(27)23-11-16(26)22-10-9-19(29)31-14-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)(H,25,30)
InChIKeyHGYGIQUKUQLQTO-UHFFFAOYSA-N
XLogP-0.01
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
CID 118927750

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (CID 175453126) is benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The InChIKey is HGYGIQUKUQLQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-21(2,3)32-20(30)25-13-18(28)24-12-17(27)23-11-16(26)22-10-9-19(29)31-14-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)(H,25,30).
What are the key properties of benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 450.49 g/mol, XLogP of -0.01, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 175453126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).