5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid

C23H34N2O7 — CID 170690385

IUPAC5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCC(=O)O
InChIInChI=1S/C23H34N2O7/c1-23(2,3)32-21(29)18(25-19(26)13-9-14-20(27)28)12-7-8-15-24-22(30)31-16-17-10-5-4-6-11-17/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,24,30)(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeySTZDEFLUJSBDEU-SFHVURJKSA-N
MW450.53 g/mol
LogP3.16
Rot. Bonds13

About 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 170690385) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID170690385
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCC(=O)O
InChIInChI=1S/C23H34N2O7/c1-23(2,3)32-21(29)18(25-19(26)13-9-14-20(27)28)12-7-8-15-24-22(30)31-16-17-10-5-4-6-11-17/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,24,30)(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeySTZDEFLUJSBDEU-SFHVURJKSA-N
XLogP3.16
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 154642459
tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 155797460
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10324992
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid (CID 170690385) is 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is STZDEFLUJSBDEU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-23(2,3)32-21(29)18(25-19(26)13-9-14-20(27)28)12-7-8-15-24-22(30)31-16-17-10-5-4-6-11-17/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,24,30)(H,25,26)(H,27,28)/t18-/m0/s1.
What are the key properties of 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 450.53 g/mol, XLogP of 3.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170690385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).