tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate

C22H32N4O5 — CID 166105917

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CN(C)C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(30)17(12-11-16(27)13-23)24-20(29)19(15-9-7-6-8-10-15)25-18(28)14-26(4)5/h6-10,13,17,19,23H,11-12,14H2,1-5H3,(H,24,29)(H,25,28)/b23-13+/t17-,19-/m0/s1
InChIKeyVFSCVLKDOVJWGR-AGSFVOOMSA-N
MW432.52 g/mol
LogP1.23
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate

tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate (PubChem CID 166105917) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
PubChem CID166105917
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CN(C)C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(30)17(12-11-16(27)13-23)24-20(29)19(15-9-7-6-8-10-15)25-18(28)14-26(4)5/h6-10,13,17,19,23H,11-12,14H2,1-5H3,(H,24,29)(H,25,28)/b23-13+/t17-,19-/m0/s1
InChIKeyVFSCVLKDOVJWGR-AGSFVOOMSA-N
XLogP1.23
TPSA128.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate 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

tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105990
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105936
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
propan-2-yl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105985
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
CID 167015403
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate (CID 166105917) is tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CN(C)C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is VFSCVLKDOVJWGR-AGSFVOOMSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-22(2,3)31-21(30)17(12-11-16(27)13-23)24-20(29)19(15-9-7-6-8-10-15)25-18(28)14-26(4)5/h6-10,13,17,19,23H,11-12,14H2,1-5H3,(H,24,29)(H,25,28)/b23-13+/t17-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate?
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 432.52 g/mol, XLogP of 1.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 166105917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).