3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid

C20H28N2O8 — CID 135285136

IUPAC3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O8/c1-20(2,3)30-18(27)14(9-10-16(24)21-15(11-23)17(25)26)22-19(28)29-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3,(H,21,24)(H,22,28)(H,25,26)
InChIKeyUGCNWGNRWVWPNN-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.96
Rot. Bonds10

About 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid

3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid (PubChem CID 135285136) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
PubChem CID135285136
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)C(CCC(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O8/c1-20(2,3)30-18(27)14(9-10-16(24)21-15(11-23)17(25)26)22-19(28)29-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3,(H,21,24)(H,22,28)(H,25,26)
InChIKeyUGCNWGNRWVWPNN-UHFFFAOYSA-N
XLogP0.96
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
tert-butyl (2S)-5-[[(2S)-3-hydroxy-1-[[2-[[2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 135285206
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
ditert-butyl 2-[(2-amino-4-methylpentanoyl)amino]pentanedioate;3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67934595

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid (CID 135285136) is 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid is CC(C)(C)OC(=O)C(CCC(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
The InChIKey is UGCNWGNRWVWPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-20(2,3)30-18(27)14(9-10-16(24)21-15(11-23)17(25)26)22-19(28)29-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3,(H,21,24)(H,22,28)(H,25,26).
What are the key properties of 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid has a molecular weight of 424.45 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 135285136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).