[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate

C23H42N2O6 — CID 121443967

IUPAC[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H](CCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C23H42N2O6/c1-7-9-10-11-12-14-20(27)30-19(13-8-2)21(28)25-18(17(3)26)15-16-24-22(29)31-23(4,5)6/h18-19H,7-16H2,1-6H3,(H,24,29)(H,25,28)/t18-,19-/m0/s1
InChIKeyGZUFCWTYKUYMRY-OALUTQOASA-N
MW442.60 g/mol
LogP4.05
Rot. Bonds15

About [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate

[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate (PubChem CID 121443967) has the molecular formula C23H42N2O6 and a molecular weight of 442.60 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate
PubChem CID121443967
Molecular FormulaC23H42N2O6
Molecular Weight442.60 g/mol
Exact Mass442.30
IUPAC Name[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H](CCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C23H42N2O6/c1-7-9-10-11-12-14-20(27)30-19(13-8-2)21(28)25-18(17(3)26)15-16-24-22(29)31-23(4,5)6/h18-19H,7-16H2,1-6H3,(H,24,29)(H,25,28)/t18-,19-/m0/s1
InChIKeyGZUFCWTYKUYMRY-OALUTQOASA-N
XLogP4.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate
CID 130434244
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid
CID 88863372
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-octadec-9-enoyloxypropanoic acid
CID 123223853
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate?
The IUPAC name of [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate (CID 121443967) is [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate?
The canonical SMILES for [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate is CCCCCCCC(=O)O[C@@H](CCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate?
The InChIKey is GZUFCWTYKUYMRY-OALUTQOASA-N. The full InChI is InChI=1S/C23H42N2O6/c1-7-9-10-11-12-14-20(27)30-19(13-8-2)21(28)25-18(17(3)26)15-16-24-22(29)31-23(4,5)6/h18-19H,7-16H2,1-6H3,(H,24,29)(H,25,28)/t18-,19-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate?
[(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate has a molecular weight of 442.60 g/mol, XLogP of 4.05, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl] octanoate is sourced from PubChem (CID 121443967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).