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

C21H33F2N3O9 — CID 59990511

IUPAC3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12?,13-/m0/s1
InChIKeyWXVMZATZAOHPFR-RXTYADHFSA-N
MW509.50 g/mol
LogP1.07
Rot. Bonds14

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

3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (PubChem CID 59990511) has the molecular formula C21H33F2N3O9 and a molecular weight of 509.50 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
PubChem CID59990511
Molecular FormulaC21H33F2N3O9
Molecular Weight509.50 g/mol
Exact Mass509.22
IUPAC Name3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12?,13-/m0/s1
InChIKeyWXVMZATZAOHPFR-RXTYADHFSA-N
XLogP1.07
TPSA188.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (CID 59990511) is 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)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)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The InChIKey is WXVMZATZAOHPFR-RXTYADHFSA-N. The full InChI is InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12?,13-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
3-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid has a molecular weight of 509.50 g/mol, XLogP of 1.07, 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)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is sourced from PubChem (CID 59990511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).