3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid

C29H38N4O9S — CID 18354252

IUPAC3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid
SMILESCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C29H38N4O9S/c1-19(2)26(33-29(39)42-18-22-12-8-5-9-13-22)28(38)31-20(3)27(37)32-23(16-25(35)36)24(34)17-30-43(40,41)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,26,30H,14-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)
InChIKeyIQMJRVASBDOVFL-UHFFFAOYSA-N
MW618.71 g/mol
LogP1.13
Rot. Bonds17

About 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid

3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid (PubChem CID 18354252) has the molecular formula C29H38N4O9S and a molecular weight of 618.71 g/mol. Its IUPAC name is 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid
PubChem CID18354252
Molecular FormulaC29H38N4O9S
Molecular Weight618.71 g/mol
Exact Mass618.24
IUPAC Name3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid
SMILESCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C29H38N4O9S/c1-19(2)26(33-29(39)42-18-22-12-8-5-9-13-22)28(38)31-20(3)27(37)32-23(16-25(35)36)24(34)17-30-43(40,41)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,26,30H,14-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)
InChIKeyIQMJRVASBDOVFL-UHFFFAOYSA-N
XLogP1.13
TPSA197.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
4-(4H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59901761
4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22094338
[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium
CID 10458787

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid?
The IUPAC name of 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid (CID 18354252) is 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid.
What is the SMILES notation for 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid?
The canonical SMILES for 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid is CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1.
What is the InChIKey of 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid?
The InChIKey is IQMJRVASBDOVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O9S/c1-19(2)26(33-29(39)42-18-22-12-8-5-9-13-22)28(38)31-20(3)27(37)32-23(16-25(35)36)24(34)17-30-43(40,41)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,26,30H,14-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36).
What are the key properties of 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid?
3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid has a molecular weight of 618.71 g/mol, XLogP of 1.13, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxo-5-(2-phenylethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 18354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).