3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid

C23H35N3O6 — CID 166903677

IUPAC3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C23H35N3O6/c1-15(2)13-17(26-22(31)32-23(3,4)5)20(28)24-14-18(21(29)30)25-19(27)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)
InChIKeyUDGVAUKJPMIYDA-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.24
Rot. Bonds11

About 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid

3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid (PubChem CID 166903677) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
PubChem CID166903677
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C23H35N3O6/c1-15(2)13-17(26-22(31)32-23(3,4)5)20(28)24-14-18(21(29)30)25-19(27)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)
InChIKeyUDGVAUKJPMIYDA-UHFFFAOYSA-N
XLogP2.24
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid with MolForge

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Related Compounds

4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid (CID 166903677) is 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(NC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is UDGVAUKJPMIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-15(2)13-17(26-22(31)32-23(3,4)5)20(28)24-14-18(21(29)30)25-19(27)12-11-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30).
What are the key properties of 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid?
3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 166903677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).