3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

About 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (PubChem CID 59990545) has the molecular formula C21H34F2N4O8 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

Molecular Properties

Compound Name	3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
PubChem CID	59990545
Molecular Formula	C21H34F2N4O8
Molecular Weight	508.52 g/mol
Exact Mass	508.23
IUPAC Name	3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILES	CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChI	InChI=1S/C21H34F2N4O8/c1-10(2)8-13(18(31)25-12(9-14(22)23)16(29)19(32)33)26-17(30)11(6-7-15(24)28)27-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H2,24,28)(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t11-,12?,13-/m0/s1
InChIKey	ZAMZIVNMHOZUCZ-RXTYADHFSA-N
XLogP	0.47
TPSA	193.99 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (CID 59990545) is 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O.

What is the InChIKey of 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

The InChIKey is ZAMZIVNMHOZUCZ-RXTYADHFSA-N. The full InChI is InChI=1S/C21H34F2N4O8/c1-10(2)8-13(18(31)25-12(9-14(22)23)16(29)19(32)33)26-17(30)11(6-7-15(24)28)27-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H2,24,28)(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t11-,12?,13-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid has a molecular weight of 508.52 g/mol, XLogP of 0.47, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is sourced from PubChem (CID 59990545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).